Aron Walsh

Q: What Schools Are Affiliated With Aron Walsh

Aron Walsh is affiliated with the following schools: University of Bath, Imperial College London, University College London, University of Oxford, Ewha Womans University, University of Dublin, Trinity College Dublin, Yonsei University

Aron Walsh's AcademicInfluence.com Rankings

Aron Walsh

Engineering

#2537

World Rank

#3473

Historical Rank

Materials Science

#75

World Rank

#77

Historical Rank

engineering Degrees

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Engineering

Aron Walsh's Degrees

Masters Materials Science University of Oxford

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Aron Walsh's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut (2015) (5338)
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells (2014) (1871)
Machine learning for molecular and materials science (2018) (1834)
Ionic transport in hybrid lead iodide perovskite solar cells (2015) (1821)
Band alignment of rutile and anatase TiO₂. (2013) (1634)
Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth‐Abundant Solar Cell Absorbers (2013) (1106)
Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights (2009) (640)
Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS4 (2010) (595)
Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization. (2013) (562)
Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals (2009) (556)
Kesterite Thin‐Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4 (2012) (550)
Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles (2013) (509)
The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells (2015) (503)
Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4 (2010) (492)
Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells (2014) (487)
Stereochemistry of post-transition metal oxides: revision of the classical lone pair model. (2011) (485)
Electronic structure of hybrid halide perovskite photovoltaic absorbers (2014) (478)
Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites** (2014) (474)
Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures (2020) (470)
Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K (2015) (382)
Compositional dependence of structural and electronic properties of Cu(2)ZnSn(S,Se)(4) alloys for thin film solar cells (2011) (381)
Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds (2009) (366)
Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy. (2008) (364)
Synthesis, Characterization, and Electronic Structure of Single-Crystal SnS, Sn2S3, and SnS2 (2013) (348)
Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide (2015) (346)
What Is Moving in Hybrid Halide Perovskite Solar Cells? (2016) (335)
Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells? (2016) (315)
Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites. (2015) (314)
Band alignment of rutile and anatase TiO 2 (2013) (303)
Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal-organic frameworks. (2015) (282)
Ferroelectric materials for solar energy conversion: photoferroics revisited (2014) (269)
Experimental and theoretical optical properties of methylammonium lead halide perovskites. (2016) (266)
Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic–Inorganic Halide Perovskites (2015) (258)
Thermodynamic Origin of Photoinstability in the CH3NH3Pb(I1–xBrx)3 Hybrid Halide Perovskite Alloy (2016) (249)
Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2 (2009) (247)
Is the Cu/Zn Disorder the Main Culprit for the Voltage Deficit in Kesterite Solar Cells? (2016) (244)
Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI (2016) (244)
Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu‐ and Ag‐Based Kesterite Compounds (2015) (238)
Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors (2010) (238)
Origins of band-gap renormalization in degenerately doped semiconductors (2008) (236)
Million-Fold Electrical Conductivity Enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O) (2015) (231)
Conductive metal-organic frameworks and networks: fact or fantasy? (2012) (227)
Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal-Organic Framework. (2017) (223)
Theoretical description of carrier mediated magnetism in cobalt doped ZnO. (2008) (222)
Acceptor levels in p-type Cu(2)O: rationalizing theory and experiment. (2009) (222)
Role of Microstructure in the Electron-Hole Interaction of Hybrid Lead-Halide Perovskites (2015) (221)
Electronic Chemical Potentials of Porous Metal–Organic Frameworks (2014) (217)
Electrodeposited Aluminum-Doped α-Fe2O3 Photoelectrodes: Experiment and Theory (2010) (216)
Indirect to direct bandgap transition in methylammonium lead halide perovskite (2016) (211)
The origin of the stereochemically active Pb(II) lone pair : DFT calculations on PbO and PbS (2005) (206)
Point defect engineering in thin-film solar cells (2018) (202)
Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites. (2016) (201)
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite (2016) (201)
Phase stability of the earth-abundant tin sulfides SnS, SnS2, and Sn2S3 (2012) (196)
A first-principles investigation (2011) (194)
Bismuth oxyhalides: synthesis, structure and photoelectrochemical activity† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc00389c (2016) (186)
An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation (2008) (185)
Heterogeneous catalytic hydrogenation of CO2 by metal oxides: defect engineering - perfecting imperfection. (2017) (183)
Enhanced Charge Transport in 2D Perovskites via Fluorination of Organic Cation. (2019) (182)
Performance-limiting nanoscale trap clusters at grain junctions in halide perovskites (2020) (177)
Instilling defect tolerance in new compounds. (2017) (176)
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles (2014) (173)
Electronic Structure and Phase Stability of MgO, ZnO, CdO, and Related Ternary Alloys (2008) (170)
Abundance of CuZn+SnZn and 2CuZn+SnZn defect clusters in kesterite solar cells (2012) (166)
Electronic origins of structural distortions in post-transition metal oxides: experimental and theoretical evidence for a revision of the lone pair model. (2006) (161)
Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors (2009) (161)
Electronic structure of the alpha and delta phases of Bi2O3: A combined ab initio and x-ray spectroscopy study (2006) (158)
Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory (2010) (155)
Electronic origins of photocatalytic activity in d0 metal organic frameworks (2016) (155)
Influence of the anion on lone pair formation in Sn(II) monochalcogenides: a DFT study. (2005) (153)
Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells (2016) (153)
Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3 (2015) (151)
The Steady Rise of Kesterite Solar Cells (2017) (151)
Insights into the structure of the stable and metastable ( GeTe ) m ( Sb 2 Te 3 ) n compounds (2009) (150)
Electronic and optical properties of single crystal SnS2: an earth-abundant disulfide photocatalyst (2016) (148)
Structural diversity and electronic properties of Cu2SnX3 (X = S, Se): A first-principles investigation (2011) (148)
Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations (2007) (145)
Photocatalytic carbon dioxide reduction with rhodium-based catalysts in solution and heterogenized within metal-organic frameworks. (2015) (144)
Band Alignments, Valence Bands, and Core Levels in the Tin Sulfides SnS, SnS2, and Sn2S3: Experiment and Theory (2016) (142)
Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I). (2017) (141)
Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3 (2015) (138)
Dielectric and ferroic properties of metal halide perovskites (2019) (136)
Electronic, structural, and magnetic effects of 3d transition metals in hematite (2010) (136)
Taking Control of Ion Transport in Halide Perovskite Solar Cells (2018) (133)
Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells. (2012) (132)
Giant Electron-Phonon Coupling and Deep Conduction Band Resonance in Metal Halide Double Perovskite. (2018) (129)
How Strong Is the Hydrogen Bond in Hybrid Perovskites? (2017) (123)
Band alignment in SnS thin-film solar cells: Possible origin of the low conversion efficiency (2013) (122)
Advances in computational studies of energy materials (2010) (121)
Slow Cooling of Hot Polarons in Halide Perovskite Solar Cells (2017) (121)
Best practices in machine learning for chemistry (2021) (117)
The 2019 materials by design roadmap (2018) (111)
Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions. (2016) (108)
Oxidation states and ionicity (2018) (107)
Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory (2016) (106)
Perspective: Theory and simulation of hybrid halide perovskites (2017) (105)
Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory (2004) (104)
Redox-active metal–organic frameworks for energy conversion and storage (2019) (103)
Bandgap engineering of ZnSnP2 for high-efficiency solar cells (2012) (103)
Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend (2014) (102)
Identification of Killer Defects in Kesterite Thin-Film Solar Cells (2018) (101)
Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations (2017) (98)
Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2 (2009) (96)
Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h Click here for additional data file. (2017) (95)
Prediction of electron energies in metal oxides. (2014) (95)
Computational Screening of All Stoichiometric Inorganic Materials (2016) (95)
Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination (2015) (93)
Chemical principles underpinning the performance of the metal–organic framework HKUST-1 (2015) (93)
Phase stability and transformations in the halide perovskite CsSnI 3 (2015) (91)
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials (2016) (90)
Surface energies control the self-organization of oriented In2O3 nanostructures on cubic zirconia. (2010) (89)
Electronic Structure and Defect Physics of Tin Sulfides: SnS, Sn 2 S 3 , and Sn S 2 (2016) (89)
The nature of electron lone pairs in BiVO4 (2011) (86)
Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions (2007) (86)
Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis (2009) (86)
Experimental and theoretical study of the electronic structures of alpha-PbO and beta-PbO2 (2007) (85)
Assessment of polyanion (BF4− and PF6−) substitutions in hybrid halide perovskites (2015) (84)
Critical Role of Water in Defect Aggregation and Chemical Degradation of Perovskite Solar Cells. (2017) (84)
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF (2014) (83)
Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides (2009) (80)
Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment. (2011) (80)
Surface oxygen vacancy origin of electron accumulation in indium oxide (2011) (80)
In situ observation of picosecond polaron self-localisation in α-Fe2O3 photoelectrochemical cells (2019) (75)
Accumulation of Deep Traps at Grain Boundaries in Halide Perovskites (2019) (75)
Corrigendum: The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells (2015) (72)
Electronic Structures of Antimony Oxides (2013) (71)
Electronic Structure Modulation of Metal–Organic Frameworks for Hybrid Devices (2014) (70)
Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties (2017) (70)
Multi-component transparent conducting oxides: progress in materials modelling (2011) (68)
Electronic structure of In2O3 and Sn-doped In2O3 by hard x-ray photoemission spectroscopy (2010) (68)
Group-IIIA versus IIIB delafossites: Electronic structure study (2009) (67)
Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide (2018) (67)
Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds (2014) (67)
Origin of electronic and optical trends in ternary In 2 O 3 (ZnO) n transparent conducting oxides (n=1,3,5) : Hybrid density functional theory calculations (2009) (67)
Electronic, energetic, and chemical effects of intrinsic defects and Fe-doping of CoAl2O4: A DFT+U study (2008) (66)
Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides (2018) (66)
Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors. (2015) (64)
Emerging inorganic solar cell efficiency tables (version 2) (2019) (63)
From kesterite to stannite photovoltaics: Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy (2014) (63)
Helical frontier orbitals of conjugated linear molecules (2013) (62)
Electronic and optical properties of single crystal SnS 2 (2016) (62)
Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations (2011) (61)
Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen (2014) (61)
Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride? (2013) (61)
Chemical and Lattice Stability of the Tin Sulfides (2017) (60)
Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4 (2015) (59)
Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. (2014) (58)
Why is lead dioxide metallic (2005) (58)
Room Temperature Metallic Conductivity in a Metal-Organic Framework Induced by Oxidation. (2019) (58)
Modular design of SPIRO-OMeTAD analogues as hole transport materials in solar cells. (2015) (57)
Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks. (2015) (57)
Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment (2009) (57)
Ellipsometric characterization and density-functional theory analysis of anisotropic optical properties of single-crystal α-SnS (2014) (56)
Lattice Compression Increases the Activation Barrier for Phase Segregation in Mixed-Halide Perovskites (2020) (55)
Computational materials design of crystalline solids† †Electronic supplementary information (ESI) available: An extended reading list taken from a snapshot of the Mendeley Group on Materials Design available at https://www.mendeley.com/groups/8113991/materials-design. See DOI: 10.1039/c5cs00841g Cli (2016) (55)
Perovskite-inspired materials for photovoltaics and beyond—from design to devices (2020) (55)
The Organic Secondary Building Unit: Strong Intermolecular π Interactions Define Topology in MIT-25, a Mesoporous MOF with Proton-Replete Channels. (2017) (55)
Limits to doping of wide band gap semiconductors (2013) (55)
Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity. (2017) (54)
Origin of antiferromagnetism in CoO: A density functional theory study (2010) (54)
Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide (2009) (54)
X-ray spectroscopic study of the electronic structure of CuCrO2 (2009) (53)
Revisiting the incorporation of Ti(IV) in UiO-type metal-organic frameworks: metal exchange versus grafting and their implications on photocatalysis (2017) (52)
Microscopic origins of electron and hole stability in ZnO. (2011) (52)
Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites (2017) (51)
Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in the B3, B4, and B8 structures (2009) (51)
Sustainable lead management in halide perovskite solar cells (2020) (50)
Role of Amine–Cavity Interactions in Determining the Structure and Mechanical Properties of the Ferroelectric Hybrid Perovskite [NH3NH2]Zn(HCOO)3 (2016) (50)
Band structure engineering of multinary chalcogenide topological insulators (2011) (50)
Assessment of Hybrid Organic-Inorganic Antimony Sulfides for Earth-Abundant Photovoltaic Applications. (2015) (49)
Inorganic materials: The quest for new functionality. (2015) (49)
Effect of oxygen deficiency on the excited state kinetics of WO3 and implications for photocatalysis† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc00693a (2019) (49)
Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells (2016) (49)
Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal–Organic Framework (2018) (48)
Experimental and theoretical study of the electronic structure of HgO and Tl2O3 (2005) (48)
Upper limit to the photovoltaic efficiency of imperfect crystals from first principles (2019) (47)
Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy (2017) (47)
Thickness dependence of the strain, band gap and transport properties of epitaxial In2O3 thin films grown on Y-stabilised ZrO2(111) (2011) (47)
Dielectric response of Fe2O3 crystals and thin films (2013) (46)
Identification of critical stacking faults in thin-film CdTe solar cells (2014) (46)
Organised chaos: entropy in hybrid inorganic–organic systems and other materials (2016) (45)
Thermodynamic Stabilization of Mixed-Halide Perovskites against Phase Segregation (2020) (45)
H-Center and V-Center Defects in Hybrid Halide Perovskites (2017) (45)
Oxygen interstitial structures in close-packed metal oxides (2010) (44)
Crystal electron binding energy and surface work function control of tin dioxide (2014) (43)
Probing the ionic defect landscape in halide perovskite solar cells (2020) (43)
Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66 (2016) (42)
Halide Perovskite Heteroepitaxy: Bond Formation and Carrier Confinement at the PbS–CsPbBr3 Interface (2017) (42)
Synthesis , Characterization , and Electronic Structure of Single-Crystal SnS , Sn 2 S 3 , and SnS 2 (2013) (42)
An Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic-Inorganic Perovskite. (2018) (41)
Ab initio thermodynamic model of Cu2ZnSnS4 (2014) (41)
Vacancy-Driven Stabilization of the Cubic Perovskite Polymorph of CsPbI3 (2019) (41)
Ligand design for long-range magnetic order in metal-organic frameworks. (2014) (41)
Ultrafast carrier dynamics in BiVO4 thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrations (2016) (40)
Polymorphism in bismuth stannate: A first-principles study (2007) (40)
Catalytic Amine Oxidation under Ambient Aerobic Conditions: Mimicry of Monoamine Oxidase B** (2015) (40)
Stabilized tilted-octahedra halide perovskites inhibit local formation of performance-limiting phases (2021) (39)
Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor (2017) (39)
Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites. (2019) (38)
Evolutionary structure prediction and electronic properties of indium oxide nanoclusters. (2010) (38)
Computational Approaches to Energy Materials (2013) (38)
Electronic structure and band alignment of zinc nitride, Zn3N2 (2014) (37)
Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites (2016) (37)
Electronic structure of CuCrO2 thin films grown on Al2O3(001) by oxygen plasma assisted molecular beam epitaxy (2012) (37)
Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite. (2017) (37)
Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials (2016) (37)
Photostimulated reduction processes in a titania hybrid metal-organic framework. (2010) (37)
Chemical principles for electroactive metal–organic frameworks (2016) (37)
Control of the band-gap states of metal oxides by the application of epitaxial strain: The case of indium oxide (2011) (35)
Donor and acceptor characteristics of native point defects in GaN (2018) (35)
Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors (2017) (35)
Role of Electron–Phonon Coupling in the Thermal Evolution of Bulk Rashba-Like Spin-Split Lead Halide Perovskites Exhibiting Dual-Band Photoluminescence (2019) (35)
Dynamical response and instability in ceria under lattice expansion (2013) (35)
Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells (2022) (35)
Lattice dynamics of the tin sulphides SnS 2 , SnS and Sn 2 S 3 : vibrational spectra and thermal transport † (2017) (34)
Lone-pair effect on carrier capture in Cu2ZnSnS4solar cells (2018) (34)
Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materials (2018) (34)
Crystal structure and defect reactions in the kesterite solar cell absorber Cu2ZnSnS4 (CZTS): Theoretical insights (2011) (33)
Defect Processes in a PbS Metal Organic Framework: A Quantum-Confined Hybrid Semiconductor (2010) (33)
Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors (2013) (32)
Resonant Raman scattering of ZnSxSe1-x solid solutions: the role of S and Se electronic states. (2016) (31)
Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning (2019) (31)
Absorbate-Induced Piezochromism in a Porous Molecular Crystal (2015) (30)
Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways (2016) (30)
Nature of electronic states at the Fermi level of metallic beta-PbO2 revealed by hard x-ray photoemission spectroscopy (2007) (29)
One-dimensional Magnus-type platinum double salts (2016) (29)
PbO2: from semi-metal to transparent conducting oxide by defect chemistry control. (2013) (29)
Lead-free halide double perovskites: Toward stable and sustainable optoelectronic devices (2021) (29)
Potential energy landscapes for anion Frenkel-pair formation in ceria and india (2011) (28)
A Simple and Non-Destructive Method for Assessing the Incorporation of Bipyridine Dicarboxylates as Linkers within Metal-Organic Frameworks. (2016) (28)
Dynamic symmetry breaking and spin splitting in metal halide perovskites (2017) (28)
Three-electron two-centred bonds and the stabilisation of cationic sulfur radicals (2014) (28)
Computational materials design of crystalline solids. (2016) (28)
On the problem of cluster structure diversity and the value of data mining. (2010) (28)
Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4 (2015) (28)
Band alignment of the hybrid halide perovskites CH 3 NH 3 PbCl 3 ,C H 3 NH 3 PbBr 3 and CH 3 NH 3 PbI 3 (2015) (27)
Suppression of phase transitions and glass phase signatures in mixed cation halide perovskites (2020) (27)
Band energy control of molybdenum oxide by surface hydration (2015) (27)
Atomistic origins of the phase transition mechanism in Ge2Sb2Te5 (2009) (27)
A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7 (2006) (26)
Electronic defects in metal oxide photocatalysts (2022) (26)
Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic–inorganic PbS solids (2011) (26)
A universal chemical potential for sulfur vapours† †Electronic supplementary information (ESI) available: Tabulated free energy and enthalpy data. Additional data and code available in external repositories with DOI: 10.5281/zenodo.28536; DOI: 10.6084/m9.figshare.151373; DOI: 10.6084/m9.figshare.151 (2015) (24)
Modeling the dielectric constants of crystals using machine learning. (2020) (24)
A general forcefield for accurate phonon properties of metal-organic frameworks. (2016) (24)
Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6 (2019) (23)
Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry (2013) (23)
A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn2TiO4 from computational chemistry (2012) (23)
Designing porous electronic thin-film devices: band offsets and heteroepitaxy. (2017) (23)
Status of materials and device modelling for kesterite solar cells (2019) (23)
Dataset for "Oxidation of GaN : An ab initio thermodynamic approach" (2013) (23)
On the involvement of the shallow core 5d level in the bonding in HgO (2004) (23)
Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks (2017) (23)
Electron and hole stability in GaN and ZnO (2011) (22)
Defect chemistry of Ti and Fe impurities and aggregates in Al2O3 (2014) (22)
Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03961a (2017) (22)
Bandgap lowering in mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskite thin films (2020) (22)
Theoretical investigation of atomic and electronic structures of Ga(2)O(3)(ZnO)(6) (2009) (21)
Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys (2009) (21)
Giant Huang–Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells (2021) (21)
Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic–Inorganic Perovskite [CH3NH3]PbBr3 (2018) (21)
Computational screening of structural and compositional factors for electrically conductive coordination polymers. (2014) (21)
Synthesis, characterization, and calculated electronic structure of the crystalline metal-organic polymers [Hg(SC6H4S)(en)]n and [Pb(SC6H4S)(dien)]n. (2012) (20)
Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite (2017) (20)
Anharmonic lattice relaxation during nonradiative carrier capture (2019) (20)
Descriptors for Electron and Hole Charge Carriers in Metal Oxides. (2019) (20)
Rapid Recombination by Cadmium Vacancies in CdTe (2021) (20)
Prediction on the existence and chemical stability of cuprous fluoride (2012) (20)
Electronic structure of the and phases of Bi 2 O 3 : A combined ab initio and x-ray spectroscopy study (2006) (19)
Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery Cathodes (2020) (19)
SMACT: Semiconducting Materials by Analogy and Chemical Theory (2019) (19)
Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting (2007) (19)
Introducing k-point parallelism into VASP (2012) (19)
Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications (2019) (19)
Polymorphism of indium oxide: Materials physics of orthorhombic In2O3 (2013) (19)
Identification of Lone-Pair Surface States on Indium Oxide (2019) (18)
Modeling Grain Boundaries in Polycrystalline Halide Perovskite Solar Cells (2020) (18)
Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching (2018) (18)
Microscopic origin of the optical processes in blue sapphire. (2013) (18)
Realistic Surface Descriptions of Heterometallic Interfaces: The Case of TiWC Coated in Noble Metals. (2016) (18)
Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal–organic framework (2019) (18)
Determination of the Poisson ratio of (001) and (111) oriented thin films of In 2 O 3 by synchrotron-based x-ray diffraction (2011) (17)
A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy (2008) (17)
Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN (2018) (17)
Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2 (2017) (17)
Understanding the p‐Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis. (2009) (17)
Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide (2011) (17)
Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells (2018) (16)
Crystal structure optimisation using an auxiliary equation of state. (2015) (16)
Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst (2019) (16)
Emerging inorganic solar cell efficiency tables (Version 1) (2019) (16)
DFT investigation into the underperformance of sulfide materials in photovoltaic applications (2017) (16)
Compositional control of pore geometry in multivariate metal-organic frameworks: an experimental and computational study. (2016) (16)
Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5 (2021) (15)
Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals. (2009) (15)
Vacuum-annealing induces sub-surface redox-states in surfactant-structured α-Fe2O3 photoanodes prepared by ink-jet printing (2017) (15)
Highly Anisotropic Thermal Transport in LiCoO2. (2019) (15)
Comment on "Theoretical description of carrier mediated magnetism in cobalt doped ZnO'' Reply (2009) (15)
Materials discovery by chemical analogy: role of oxidation states in structure prediction. (2018) (15)
Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting. (2013) (15)
Surface structure of In2O3(111) (1 × 1) determined by density functional theory calculations and low energy electron diffraction (2012) (15)
Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour (2019) (14)
Title Electronic structure and defect physics of tin sulfides : SnS , Sn 2 S 3 , and SnS 2 (2019) (14)
Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure (2018) (14)
Charting a course for chemistry (2019) (14)
Theory of ionization potentials of nonmetallic solids (2017) (14)
Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH4]Na0.5CrxAl0.5-x(HCOO)3 (x = 0, 0.025 and 0.5). (2018) (14)
Embrace your defects (2019) (14)
Structural diversity and electronic properties of Cu_{2}SnX_{3} (X=S, Se): A first-principles investigation (2014) (13)
Design of quaternary chalcogenide photovoltaic absorbers through cation mutation (2009) (13)
Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites (2016) (13)
Quick-start guide for first-principles modelling of point defects in crystalline materials (2020) (13)
Assessing the defect tolerance of kesterite-inspired solar absorbers (2020) (13)
Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM (2017) (13)
CarrierCapture.jl: Anharmonic Carrier Capture (2020) (12)
Experimental and density-functional study of the electronic structure of In_{4}Sn_{3}O_{12} (2010) (12)
Frontier Orbital Engineering of Metal-Organic Frameworks with Extended Inorganic Connectivity: Porous Alkaline-Earth Oxides. (2016) (12)
Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors (2018) (12)
Quick-start guide for first-principles modelling of semiconductor interfaces (2018) (12)
Manganese Porphyrin Interface Engineering in Perovskite Solar Cells (2020) (12)
Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations (2019) (12)
Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources (2009) (12)
Structural diversity and electronic properties of Cu 2 Sn X 3 ( X = S , Se ) : A first-principles investigation (2011) (10)
Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides (2019) (10)
Ultra-thin oxide films for band engineering: design principles and numerical experiments (2014) (10)
Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing (2018) (10)
N incorporation and associated localized vibrational modes in GaSb (2014) (10)
Correcting the corrections for charged defects in crystals (2021) (10)
Electronic excitations in molecular solids: bridging theory and experiment. (2015) (10)
Catalysis in MOFs: general discussion. (2017) (10)
Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)] (2015) (10)
Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors (2016) (10)
Elucidating the origin of chiroptical activity in chiral 2D perovskites through nano-confined growth (2022) (9)
Solvent engineered synthesis of layered SnO for high-performance anodes (2020) (9)
Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics (2015) (9)
Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination. (2015) (9)
From Atoms to Cells: Multiscale Modeling of LiNixMnyCozO2 Cathodes for Li-Ion Batteries (2021) (8)
Structural , magnetic , and electronic properties of the Co-FeAl oxide spinel system : Density-functional theory calculations (2007) (8)
Hexagonal Stacking Faults Act as Hole-Blocking Layers in Lead Halide Perovskites (2020) (8)
Phase Diagram and Cation Dynamics of Mixed MA1-xFAxPbBr3 Hybrid Perovskites (2021) (8)
Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite (2015) (8)
Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions (2016) (8)
Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms (2014) (7)
Erratum: Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [Phys. Rev. B 82 , 195203 (2010)] (2011) (7)
Low-dimensional formamidinium lead perovskite architectures via controllable solvent intercalation (2019) (7)
One-dimensional embedded cluster approach to modeling CdS nanowires. (2013) (7)
Solid-state chemistry of glassy antimony oxides (2015) (7)
Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design (2017) (7)
Pushing the boundaries of lithium battery research with atomistic modelling on different scales (2021) (7)
Competing Defect Mechanisms and Hydrogen Adsorption on Li-Doped MgO Low Index Surfaces: A DFT+U Study (2009) (7)
Stability and flexibility of heterometallic formate perovskites with the dimethylammonium cation: pressure-induced phase transitions. (2019) (7)
Lone pair driven anisotropy in antimony chalcogenide semiconductors. (2021) (7)
Perovskite synthesizability using graph neural networks (2022) (6)
Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study (2015) (6)
Bismuth Doping Alters Structural Phase Transitions in Methylammonium Lead Tribromide Single Crystals. (2021) (6)
Polymorphism of the azobenzene dye compound methyl yellow (2016) (6)
New directions in gas sorption and separation with MOFs: general discussion. (2017) (6)
Impact of metastable defect structures on carrier recombination in solar cells (2022) (6)
Molecular Motion and Dynamic Crystal Structures of Hybrid Halide Perovskites (2016) (6)
Passivation Properties and Formation Mechanism of Amorphous Halide Perovskite Thin Films (2021) (6)
Identifying the ground state structures of point defects in solids (2022) (6)
Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3 (2021) (6)
Walsh, Da Silva, and Wei Reply (2009) (5)
Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion. (2017) (5)
Sn 5s2 lone pairs and the electronic structure of tin sulphides: A photoreflectance, high-energy photoemission, and theoretical investigation (2020) (5)
A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide (2015) (5)
Local Strain Heterogeneity Influences the Optoelectronic Properties of Halide Perovskites (2018) (5)
A photon ratchet route to high-efficiency hybrid halide perovskite intermediate band solar cells (2016) (5)
Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(ii)/Sn(iv) doping (2021) (5)
Physical chemistry of hybrid perovskite solar cells. (2016) (5)
Nature of the bandgap in In$_{2}$O$_{3}$ revealed by first-principles calculations and X-ray spectroscopy (2008) (5)
A density functional theory study on the interface stability between CsPbBr3 and CuI (2020) (5)
Structural, Electronic and Defect Properties of Cu2ZnSn(S,Se)4 Alloys (2011) (5)
Water oxidation catalysed by quantum- sized BiVO4+ (2018) (5)
A theoretical and experimental study of the distorted pyrochlore Bi 2 Sn 2 O 7 (2006) (5)
Electronic structure and phase stability of MgTe , ZnTe , CdTe , and their alloys in the B 3 , B 4 , and B 8 structures (2009) (5)
Interfacial Dipole Layer Enables High-Performance Heterojunctions for Photoelectrochemical Water Splitting (2022) (5)
Crystal structure and metallization mechanism of the π-radical metal TED† (2020) (5)
Atomistic models of metal halide perovskites (2021) (5)
Buckeridge et al. Reply. (2015) (5)
Environmental Stability of Crystals: A Greedy Screening (2022) (4)
Experimental and theoretical study of the electronic structure of HgO and Tl 2 O 3 (2005) (4)
Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal–organic frameworks† (2021) (4)
Ab initio calculation of the detailed balance limit to the photovoltaic efficiency of single p-n junction kesterite solar cells (2021) (4)
A universal chemical potential for sulfur vapours (2015) (4)
E ﬀ ect of oxygen de ﬁ ciency on the excited state kinetics of WO 3 and implications for photocatalysis † (2019) (4)
Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors (2018) (4)
Ligand engineering in Cu(ii) paddle wheel metal–organic frameworks for enhanced semiconductivity (2020) (4)
Comment on "Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination" (2020) (4)
Band versus Polaron: Charge Transport in Antimony Chalcogenides (2022) (4)
Correction to Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties (2017) (4)
Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals (2021) (4)
Insight into the Fergusonite–Scheelite Phase Transition of ABO4-Type Oxides by Density Functional Theory: A Case Study of the Subtleties of the Ground State of BiVO4 (2022) (4)
An Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic-Inorganic Perovskite (2018) (4)
Correction: A universal chemical potential for sulfur vapours (2016) (4)
Semiconducting oxides (2011) (3)
entropy in hybrid inorganic – organic systems and other materials (2016) (3)
Structural diversity and electronic properties of Cu 2 Sn X 3 ( X = S, Se): A ﬁrst-principles investigation (2011) (3)
Anisotropic Electron Transport Limits Performance of Bi2WO6 Photoanodes (2020) (3)
Mixed‐Dimensional Formamidinium Bismuth Iodides Featuring In‐Situ Formed Type‐I Band Structure for Convolution Neural Networks (2022) (3)
ShakeNBreak: Navigating the defect configurational landscape (2022) (3)
Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study (2010) (3)
Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2 N 1:N 2)trigold(I) under high pressure (2016) (3)
Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs2TiX6) (2022) (3)
Polymorph exploration of bismuth stannate using first-principles phonon mode mapping (2020) (3)
Evolutionary exploration of polytypism in lead halide perovskites (2021) (3)
Magnetic Properties of Fe₂GeMo₃N (2012) (3)
Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles (2020) (3)
Magnetic coupling in a hybrid Mn(ii) acetylene dicarboxylate. (2016) (3)
Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations (2022) (3)
Low Barrier for Exciton Self-Trapping Enables High Photoluminescence Quantum Yield in Cs3Cu2I5. (2021) (3)
The origin of structural distortions in metal ceramics (2006) (3)
Synthesis, Characterization, and Electronic Structure of Single-Crystal SnS, Sn2S3, and SnS2. (2014) (3)
Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries (2020) (3)
Anharmonic Origin of Giant Thermal Displacements in the Metal–Organic Framework UiO-67 (2017) (3)
Phase stability and transformations in the halide perovskite CsSnI (2015) (3)
Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias (2018) (3)
Asymmetric carrier transport in flexible interface-type memristor enables artificial synapses with sub-femtojoule energy consumption. (2021) (3)
Experimental and theoretical study of the electronic structures of a-PbO and b-PbO 2 { (2007) (3)
Magnetic properties of Fe2GeMo3N; an experimental and computational study (2012) (3)
Atomistic insights into the order-disorder transition in Cu 2 ZnSnS 4 solar cells from Monte Carlo simulations (2018) (3)
Preface for Special Topic: Earth abundant materials in solar cells (2018) (2)
The Holey Grail of Transparent Electronics (2020) (2)
Structural, electronic, and optical properties of the In2O3(ZnO)n system (2009) (2)
Spontaneous Octahedral Tilting in the Cubic Inorganic Caesium Halide (2017) (2)
Narrowing the search for potential hydrogen-generating photocatalysts (2009) (2)
Electronic structure and band alignment of zinc nitride , Zn 3 N 2 (2013) (2)
Influence of Shallow Core Level Hybridization on the Electronic Structure of Metal Oxides (2005) (2)
Mixology of MA1–xEAxPbI3 Hybrid Perovskites: Phase Transitions, Cation Dynamics, and Photoluminescence (2022) (2)
Band gap opening from displacive instabilities in layered covalent-organic frameworks $^\dag$ (2022) (2)
Colloidal nano-MOFs nucleate and stabilize ultra-small quantum dots of lead bromide perovskites† (2021) (2)
What Information is Necessary and Sufficient to Predict Materials Properties using Machine Learning? (2022) (2)
Ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells (2014) (2)
The cubic phase of methylammonium lead iodide perovskite is not locally cubic (2016) (2)
Corrigendum: Perovskite-inspired materials for photovoltaics and beyond—from design to devices (2021 Nanotechnology 32 132004) (2021) (2)
Luminescence of Polybromide Defects in Cs4PbBr6 (2019) (2)
Machine learned calibrations to high-throughput molecular excited state calculations. (2022) (2)
The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond (2022) (2)
Anharmonic lattice dynamics of superionic lithium nitride (2021) (1)
An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films (2022) (1)
Ultrafast carrier dynamics in BiVO4: Interplay between free carriers, trapped carriers and low-frequency lattice vibrations (2016) (1)
Filling the green gap : A first-principles study of the LiMg1-xZnxN alloy (2008) (1)
Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites (2022) (1)
Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination (2022) (1)
Stable Mott Polaron State Limits the Charge Density in Lead Halide Perovskites (2022) (1)
UnlockNN: Uncertainty quantification for neural network models of chemical systems (2022) (1)
II . H . 7 Theory of Oxides for Photo-Electrochemical Hydrogen Production (2009) (1)
Atomistic origins of the phase transition mechanism in Ge$_2$Sb$_2$Te$_5$ (2009) (1)
Low electronic conductivity of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>7</mml:mn></mml:msub><mml:msub><mml:mi>La</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>Zr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvaria (2022) (1)
Factors influencing halide vacancy transport in perovskite solar cells (2022) (1)
BiSbWO6: Properties of a mixed 5s/6s lone-pair-electron system (2021) (1)
Pressure-induced non-radiative losses in halide perovskite light-emitting diodes (2022) (1)
Chapter 6:Computational Design of Photovoltaic Materials (2018) (1)
The Interplay of Interstitial and Substitutional Copper in Zinc Oxide (2021) (1)
Classifi cation of Lattice Defects in the Kesterite Cu 2 ZnSnS 4 and (2013) (1)
Prediction of ( TiO 2 ) x ( Cu 2 O ) y alloys for efficient photoelectrochemical water splitting † (2012) (1)
Abundant defects and defect clusters in kesterite Cu$_2$ZnSnS$_4$ and Cu$_2$ZnSnSe$_4$ (2013) (1)
Investigation of Charge-Transfer Interactions Induced by Encapsulating Fullerene in a Mesoporous Tetrathiafulvalene-Based Metal-Organic Framework (2019) (1)
Thermodynamically limited Cu-Zn order in Cu 2 ZnSnS 4 from Monte Carlo simulations (2018) (1)
Identi ﬁ cation of Killer Defects in Kesterite Thin-Film Solar Cells (2018) (1)
Comment on "Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals" Reply [Letter] (2015) (1)
1 Structural and electronic properties of CuSbS 2 and CuBiS 2 : potential absorber materials for thin-film solar cells (2012) (1)
Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals. (2021) (1)
Symmetry-Induced Transparency in Conductive Metal Oxides for Optoelectronics (2008) (1)
Four-electron Negative-U Vacancy Defects in Antimony Selenide (2023) (1)
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains (2023) (0)
Resonant Raman scattering of ZnS x Se 1x solid solutions : role of S and Se electronic states (2015) (0)
Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks. (2022) (0)
Reconciliation of Theory with Experiment for Defects in CdTe: The case of the Cadmium Vacancy (2021) (0)
BiSbWO6: Band Energies Tuning of a Mixed Sb(5s)/Bi(6s) Lone-Pair-Electrons System (2020) (0)
Oxidation of GaN for light conversion: Ab initio thermodynamic modelling (2011) (0)
MOFs modeling and theory: general discussion. (2017) (0)
Polarons in CH 3 NH 3 .PBI 3 : Formation, transport and recombination (2018) (0)
Metal Disorder in Cu$_2$ZnSnS$_4$ (CZTS) Solar Cells from Multi-Scale Simulations (2016) (0)
Crystal-structure Optimisation Exploiting the Similarity of Equations-of-state Across Exchange-correlation Functionals: $\Delta V_{xc}$ (2015) (0)
Nature of the Bismuth Lone-Pair in BiVO 4 (2011) (0)
High Power Irradiance Dependence of Charge Species Dynamics in Hybrid Perovskites and Kinetic Evidence for Transient Vibrational Stark Effect in Formamidinium (2022) (0)
Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal. (2021) (0)
This paper is published as part of a PCCP themed issue on solid state and cluster structure prediction (2010) (0)
Hole conduction pathways in transparent amorphous tin oxides (2016) (0)
Group IIIA doping in α-Fe 2 O 3 for PEC hydrogen production (2009) (0)
Semiconductor physics of halide perovskite solar cells (2018) (0)
Simple Rules for Solid-state Design: From Bulk to Interface (2016) (0)
Million-Fold Electrical Conductivity Enhancement in Fe[subscript 2](DEBDC) versus Mn[subscript 2](DEBDC) (E = S, O) (2015) (0)
Ab initio calculation of natural band offsets of all group IV, II-VI and III-V semiconductors (2010) (0)
CCDC 1536319: Experimental Crystal Structure Determination (2017) (0)
Supplemental Material for : ‘ Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals : enargite , stephan-ite , and bournonite ’ (2017) (0)
Energy Spotlight: New Insights into Perovskites, CO2 Electrolysis, and 3D Porous Electrodes (2020) (0)
Group IIIA doping in \textit{$\alpha $}-Fe$_{2}$O$_{3}$ for PEC hydrogen production (2009) (0)
Correction to “Identification of Killer Defects in Kesterite Thin-Film Solar Cells” (2018) (0)
Replication Data for: Role of Electron−Phonon Coupling in the Thermal Evolution of Bulk Rashba-Like SpinSplit Lead Halide Perovskites Exhibiting DualBand Photoluminescence (2020) (0)
Hidden Spontaneous Polarisation in the ns^2-Cation Sn2SbS2I3 Chalcohalide Photovoltaic Absorber (2021) (0)
Supporting data for modelling of sulfur vapours (2015) (0)
Vacancy defect con ﬁ gurations in the metal – organic framework UiO-66: energetics and electronic structure † of Materials Chemistry A (2018) (0)
Filling the green gap : A first-principles study of the LiMg 1x Zn x N alloy (2008) (0)
Models of Polaron Transport in Inorganic and Hybrid Organic–Inorganic Titanium Oxides (2023) (0)
Correction: Crystal structure and metallization mechanism of the π-radical metal TED (2020) (0)
Performance limiting structural heterogeneities in metal halide perovskites (2021) (0)
Role of vacancy point defects and water molecule in the degradation of the halide perovskite \ce{CH3NH3PbI3} through hydration step (2017) (0)
Supporting data for Rapid Volume Optimisation method (2015) (0)
Electron mediated ferromagnetism in cobalt doped ZnO (2009) (0)
Switchable Electric Dipole from Polaron Localization in Dielectric Crystals. (2022) (0)
Ab initio thermodynamics for the design of energy materials (2013) (0)
Magnetic properties of Fe 2 GeMo 3 N ; an experimental and computational study (2012) (0)
Nanoscale Heterogeneities Limit Optoelectronic Performance in Halide Perovskites (2019) (0)
inorganic PbS solids − hybrid organic structure and defect chemistry of semiconducting Effects of reduced dimensionality on the electronic (2011) (0)
Publisher's Note: “Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing” [Appl. Phys. Lett. 113, 212103 (2018)] (2019) (0)
Materials modelling for energy and fuels : From photovoltaics to photocatalysis (2014) (0)
Data and Code for "Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5" (2021) (0)
Where Next for Atomistic Modelling of Halide Perovskites? (2021) (0)
Tin Sulfide for Low-Cost Solar Cells: A Combined Experimental and Theoretical Study (2014) (0)
N incorporation and localized vibrational modes in GaSb (2013) (0)
(Invited) Ultrafast Charge Recombination and Localisation in Transition Metal Oxides with Extended Visible Light Absorption (2022) (0)
Wmd-Group/Macrodensity: Macroback (2017) (0)
External pressure to manipulate phase segregation in mixed-halide perovskites (2021) (0)
Order-disorder transition in Cu 2 ZnSnS 4 solar cells from Monte Carlo simulations (2018) (0)
E . 6 Theory of Oxides for Photo-Electrochemical Hydrogen Production (2008) (0)
Organized Chaos: Entropy in Hybrid Inorganic-Organic Systems and Other Materials (2016) (0)
Bond Formation and Carrier Confinement at Epitaxial Interface between PbS and CsPbBr3 (2018) (0)
Performance-limiting nanoscale trap clusters at grain junctions in halide perovskites (2020) (0)
Insights Into the Electric Double-Layer Capacitance of the Two-Dimensional Electrically Conductive Metal-Organic Framework Cu3(HHTP)2 (2021) (0)
Vibrational Entropy Driven Unusual Phase Transition in A Hybrid Organic-Inorganic Perovskite (2018) (0)
Author Correction: Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells (2022) (0)
Defects formation in monohydrated and water intercalated perovskite CH$_3$NH$_3$PbI$_3$ and their role in material degradation under humid condition (2017) (0)
Materials design and bonding: general discussion. (2022) (0)
Bulk and surface characterisation techniques of solar absorbers: general discussion. (2022) (0)
Exploring the High-Temperature Stabilization of Cubic Zirconia from Anharmonic Lattice Dynamics (2023) (0)
Measuring Phonon Lifetimes and Lattice Dynamics of Single-Crystal Methylammonium Lead Iodide with Neutron Triple-Axis Spectroscopy (2018) (0)
Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion. (2022) (0)
Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations (2018) (0)
Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity (2020) (0)
Efficient AgBiS2 Nanocrystal Solar Cells enabled by Cation Disorder Engineering (2022) (0)
Oxidation states and ionicity in materials science (2018) (0)
Perspective: Dielectric and Ferroic Properties of Halide Perovskite Solar Cells (2018) (0)
Embrace your defects (2019) (0)
Open-Circuit Voltage Deficit in Cu2ZnSnS4 Solar Cells by Interface Band Gap Narrowing. (2018) (0)
terials for solar energy conversion : photoferroics revisited (2015) (0)
Ab Initio Study of Point Defects in Tin Sulfides (2018) (0)
INOR 955-First-principles examination of the Co-Fe-Al oxide spinel system for water splitting (2008) (0)
Supporting data for "Ab initio thermodynamic model of Cu2ZnSnS4" (2015) (0)
Exploring the Lattice Dynamics of the Lead Chalcogenides (2013) (0)
Hidden spontaneous polarisation in the ns2-cation Sn2SbS2I3 chalcohalide photovoltaic absorber (2021) (0)
Modelling Grain Boundaries in Polycrystalline Halide Perovskite Solar Cells (2020) (0)
There and back again: polytypism and high-pressure re-entrant behaviour in a gold(I) trimer (2013) (0)
Role of ripples in altering the electronic and chemical properties of graphene. (2022) (0)
Concluding remarks: emerging inorganic materials in thin-film photovoltaics. (2022) (0)
ferroic absorber materials for thin-fi lm solar cells from naturally occurring minerals : enargite , stephanite , and bournonite † (2017) (0)
LED lighting: oxidation of GaN from ab initio thermodynamic modelling (2011) (0)
Octahedral Tilt Engineering: Atomic-Level Picture of Stabilized α-FAPbI3 (2022) (0)
Enhanced Charge Transport in 2D Perovskite Solar Cells via Fluorination of Organic Cation (2019) (0)
Ab initio lattice dynamics for materials design and characterisation (2017) (0)
Experimental and theoretical study of the electronic structure ofHgO and Tl2O3 (2006) (0)
Vacancy defect con ﬁ gurations in the metal – organic framework UiO-66: energetics and electronic structure † | 8507 Journal of (2018) (0)
Structural, electronic, and optic properties of In2O3(ZnO)n system (2009) (0)
g at the metal – organic framework / metal oxide interface : simulated epitaxial growth of MOF-5 on rutile TiO 2 † (2017) (0)
Oxidation states and ionicity 1 2 (2018) (0)
Thanks ! Title Defect chemistry of Ti and Fe impurities and aggregates in Al 2 O 3 (2019) (0)
Reply to Comment on “Environmental Stability of Crystals: A Greedy Screening” (2023) (0)
Towards practical kesterite photovoltaics: ab initio thermodynamics (2013) (0)
Electronic and structural properties of the surfaces and interfaces of indium oxide (2011) (0)
CO2 Photoreduction: Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst (Adv. Sci. 22/2019) (2019) (0)
Tilted-octahedra stabilize FA rich halide perovskites (2022) (0)
into the underperformance of sul fi de materials in photovoltaic applications (2017) (0)
Breaking the Defect Bottleneck in Halide Perovskite Semiconductors (2020) (0)
Stabilities of ternary sulfides from first-principles calculations (2015) (0)
Luminescence of Polybromide Defects in Cs 4 PbBr 6 (2019) (0)
Data for "Chemical and Lattice Stability of the Tin Sulfides" (2017) (0)
The electronic structure of the a nd d phases of Bi2O3 (2007) (0)
promoting electrical conductivity in MOFs ? † (2017) (0)
WMD-group/polytype: Energy Express (2020) (0)

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