Aron Walsh

Royal Society University Research Fellow

The University of Bath

Location
Bath, United Kingdom
Discipline
Chemistry
Interests
computational materials science; energy materials; computational chemistry; lattice defects; solid-solutions; metal oxides; interatomic potentials; density functional theory; electronic structure; solar cells; hydrogen production; solid-state lighting.
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Mendeley Advisor

Followers (47)

  • Paul Sherwood

    Paul Sherwood

  • Elias Urrejola

    Elias Urrejola Air Liquide SA

  • Jez Cope

    Jez Cope University of Sheffield

  • Jarvist Moore Frost

    Jarvist Moore Frost University of Bath

  • Tony James

    Tony James University of Bath

Following (31)

About

A particle (or wave?) diffusing between the worlds of solid-state chemistry and condensed matter physics.
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Publications

Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites

Bakulin A, Selig O, Bakker H, Rezus Y, Müller C, Glaser T et al.

The Journal of Physical Chemistry Letters (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks

Kieslich G, Kumagai S, Butler K, Okamura T, Hendon C, Sun S et al.

Chem. Commun. (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Nature of the Band Gap of In2O3 Revealed by First-Principles Calculations and X-Ray Spectroscopy

Walsh A, Da Silva J, Wei S, Körber C, Klein A, Piper L et al.

Physical Review Letters (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Role of microstructure in the electron–hole interaction of hybrid lead halide perovskites

Grancini G, Srimath Kandada A, Frost J, Barker A, De Bastiani M, Gandini M et al.

Nature Photonics (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Buckeridge <i>et al.</i> Reply:

Buckeridge J, Catlow C, Scanlon D, Keal T, Sherwood P, Miskufova M et al.

Physical Review Letters (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

Skelton J, Tiana D, Parker S, Tanaka I, Walsh A

Journal of Chemical Physics (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K

Weller M, Weber O, Frost J, Walsh A

The Journal of Physical Chemistry Letters (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Ionic transport in hybrid lead iodide perovskite solar cells

Eames C, Frost J, Barnes P, O’Regan B, Walsh A, Islam M

Nature Communications (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Catalytic Amine Oxidation under Ambient Aerobic Conditions: Mimicry of Monoamine Oxidase B

Murray A, Dowley M, Pradaux-Caggiano F, Baldansuren A, Fielding A, Tuna F et al.

Angewandte Chemie International Edition (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4

Crespo-Otero R, Walsh A

The Journal of Physical Chemistry Letters (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The dynamics of methylammonium ions in hybrid organic-inorganic perovskite solar cells

Leguy A, Frost J, McMahon A, Sakai V, Kochelmann W, Law C et al.

Nature Communications (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Chemical principles underpinning the performance of the metal-organic framework HKUST-1

Hendon C, Walsh A

Chemical Science (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

Buckeridge J, Butler K, Catlow C, Logsdail A, Scanlon D, Shevlin S et al.

Chemistry of Materials (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Million-Fold Electrical Conductivity Enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O)

Sun L, Hendon C, Minier M, Walsh A, Dinca M

Journal of the American Chemical Society (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Modular design of SPIRO-OMeTAD analogues as hole transport materials in solar cells

Murray A, Frost J, Hendon C, Molloy C, Carbery D, Walsh A

Chem. Commun. (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Phase stability and transformations in the halide perovskite CsSnI3

Silva E, Skelton J, Parker S, Walsh A

Physical Review B (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

Skelton J, Jackson A, Dimitrievska M, Wallace S, Walsh A

APL Materials (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The quest for new functionality

Walsh A

Nature Chemistry (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Absorbate-induced piezochromism in a porous molecular crystal

Hendon C, Wittering K, Chen T, Kaveevivitchai W, Popov I, Butler K et al.

Nano Letters (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study

Kim C, Tak Y, Butler K, Walsh A, Soon A

Physical Review B (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic-Inorganic Halide Perovskites

Walsh A

Journal of Physical Chemistry C (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut

Protesescu L, Yakunin S, Bodnarchuk M, Krieg F, Caputo R, Hendon C et al.

Nano Letters (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvalene-Based Microporous Metal-Organic Frameworks

Park S, Hontz E, Sun L, Hendon C, Walsh A, Van Voorhis T et al.

Journal of the American Chemical Society (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Photocatalytic Carbon Dioxide Reduction with Rhodium-based Catalysts in Solution and Heterogenized within Metal–Organic Frameworks

Chambers M, Wang X, Elgrishi N, Hendon C, Walsh A, Bonnefoy J et al.

ChemSusChem (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells

Frost J, Butler K, Walsh A

APL Materials (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals

Buckeridge J, Catlow C, Scanlon D, Keal T, Sherwood P, Miskufova M et al.

Physical Review Letters (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited

Butler K, Frost J, Walsh A

Energy Environ. Sci. (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structure modulation of metal-organic frameworks for hybrid devices

Butler K, Hendon C, Walsh A

ACS Applied Materials & Interfaces (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites

Walsh A, Scanlon D, Chen S, Gong X, Wei S

Angewandte Chemie International Edition (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Relativistic Quasiparticle Self-consistent Electronic Structure of Hybrid Halide Perovskite Photovoltaic Absorbers

Brivio F, Butler K, Walsh A, van Schilfgaarde M

Physical Review B (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic Excitations in Molecular Solids: Bridging Theory and Experiment

Skelton J, da Silva E, Crespo-Otero R, Hatcher L, Raithby P, Parker S et al.

Faraday Discussions (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3

Butler K, Frost J, Walsh A

Materials Horizons (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Tunable Trimers: Using Temperature and Pressure to Control Luminescent Emission in Gold(I) Pyrazolate-Based Trimers

Woodall C, Fuertes S, Beavers C, Hatcher L, Parlett A, Shepherd H et al.

Chemistry - A European Journal (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Assessment of polyanion (BF4- and PF6-) substitutions in hybrid halide perovskites

Hendon C, Yang R, Burton L, Walsh A

J. Mater. Chem. A (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Ligand design for long-range magnetic order in metal-organic frameworks

Tiana D, Hendon C, Walsh A

Chem. Commun. (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Transferable forcefield for metal-organic frameworks from first-principles: BTW-FF

Bristow J, Tiana D, Walsh A

Journal of Chemical Theory and Computation (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

Skelton J, Crespo-Otero R, Hatcher L, Parker S, Raithby P, Walsh A

CrystEngComm (2015)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 toplogical insulator nanofilms

Li C, Winzer T, Walsh A, Yan B, Stampfl C, Soon A

Physical Review B (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Identification of critical stacking faults in thin-film CdTe solar cells

Yoo S, Butler K, Soon A, Abbas A, Walls J, Walsh A

Appl. Phys. Lett. (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Ellipsometric characterization and density-functional theory analysis of anisotropic optical properties of single-crystal a-SnS

Banai R, Burton L, Choi S, Hofherr F, Sorgenfrei T, Walsh A et al.

Journal of Applied Physics (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Design of I2-II-IV-VI4 Semiconductors through Element-substitution: the Thermodynamic Stability Limit and Chemical Trend

Wang C, Chen S, Yang J, Lang L

Chemistry of Materials (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen

Sallis S, Butler K, Quackenbush N, Williams D, Junda M, Fischer D et al.

Applied Physics Letters (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Thermal Physics of the Lead Chalcogenides PbS, PbSe, and PbTe from First Principles

Skelton J, Parker S, Togo A, Tanaka I, Walsh A

Physical Review B (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles

Brivio F, Walker A, Walsh A

APL Materials (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Ab initio thermodynamic model of Cu2ZnSnS4

Jackson A, Walsh A

Journal of Materials Chemistry A (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Computational screening of structural and compositional factors for electrically conductive coordination polymers.

Tiana D, Hendon C, Walsh A, Vaid T

PCCP (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Crystal electron binding energy and surface work function control of tin dioxide

Butler K, Buckeridge J, Catlow C, Walsh A

Physical Review B (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Prediction of Electron Energies in Metal Oxides

Walsh A, Butler K

Accounts of chemical research (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Three-electron two-centred bonds and the stabilisation of cationic sulfur radicals

Hendon C, Carbery D, Walsh A

Chemical Science (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic chemical potentials of porous metal-organic frameworks

Butler K, Hendon C, Walsh A

Journal of the American Chemical Society (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Defect chemistry of Ti and Fe impurities and aggregates in Al2O3

Bristow J, Tiana D, Parker S, Walsh A

Journal of Materials Chemistry A (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Ultra-thin oxide films for band engineering: design principles and numerical experiments

Butler K, Walsh A

Thin Solid Films (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Atomistic origins of high-performance in hybrid halide perovskite solar cells

Frost J, Butler K, Brivio F, Hendon C, van Schilfgaarde M, Walsh A

Nano Letters (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Synthesis, characterisation and electronic structure of single crystal SnS, Sn2S3 and SnS2

Burton L, Colombara D, Abellon R, Grozema F, Peter L, Savenije T et al.

Chemistry of Materials (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

N incorporation and associated localized vibrational modes in GaSb

Buckeridge J, Scanlon D, Veal T, Ashwin M, Walsh A, Catlow C

Physical Review B (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

From kesterite to stannite photovoltaics : Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy

Shibuya T, Goto Y, Kamihara Y, Matoba M, Yasuoka K, Burton L et al.

Applied Physics Letters (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structure and band alignment of zinc nitride, Zn3N2

Yoo S, Walsh A, Scanlon D, Soon A

RSC Advances (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

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

Buckeridge J, Scanlon D, Walsh A, Catlow C

Computer Physics Communications (2014)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Oxidation of GaN : An ab initio thermodynamic approach

Jackson A, Walsh A

Physical Review B (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Polymorphism of indium oxide : Materials physics of orthorhombic In2O3

Walsh A, Scanlon D

Physical Review B (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Dielectric response of Fe2O3 crystals and thin films

Lunt R, Jackson A, Walsh A

Chemical Physics Letters (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

One-dimensional embedded cluster approach to modeling CdS nanowires

Buckeridge J, Bromley S, Walsh A, Woodley S, Catlow C, Sokol a

The Journal of Chemical Physics (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Helical frontier orbitals of conjugated linear molecules

Hendon C, Tiana D, Murray A, Carbery D, Walsh A

Chemical Science (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Limits to Doping of Wide Band Gap Semiconductors

Walsh A, Buckeridge J, Catlow C, Jackson A, Keal T, Miskufova M et al.

Chemistry of Materials (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic Structures of Antimony Oxides

Allen J, Carey J, Walsh A, Scanlon D, Watson G

Journal of Physical Chemistry C (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalisation

Hendon C, Tiana D, Fontecave M, Sanchez C, D'arras L, Sassoye C et al.

Journal of the American Chemical Society (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Band Alignment of Rutile and Anatase TiO2

Scanlon D, Dunnill C, Buckeridge J, Shevlin S, Logsdail A, Woodley S et al.

Nature Materials (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Dynamical response and instability in ceria under lattice expansion

Buckeridge J, Scanlon D, Walsh A, Catlow C, Sokol A

Physical Review B (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?

Walsh A, Scanlon D

Journal of Materials Chemistry C (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Microscopic origin of the optical processes in blue sapphire

Bristow J, Parker S, Catlow C, Woodley M, Walsh A

Chemical Communications (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Band alignment in SnS thin-film solar cells : Possible origin of the low conversion efficiency

Burton L, Walsh A

Appl. Phys. Lett. (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors

Deng H, Wei S, Li S, Li J, Walsh A

Physical Review B (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Computational Approaches to Energy Materials

Walsh A, Sokol A, Catlow C

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth-Abundant Solar Cell Absorbers

Chen S, Walsh A, Gong X, Wei S

Advanced Materials (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting

Liu H, Yang J, Zhang Y, Chen S, Walsh A, Xiang H et al.

Physical Chemistry Chemical Physics (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structure of CuCrO2 thin films grown on Al2O3(001) by oxygen plasma assisted molecular beam epitaxy

Shin D, Foord J, Egdell R, Walsh A

Journal of Applied Physics (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry

Hendon C, Tiana D, Vaid T, Walsh A

Journal of Materials Chemistry C (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Abundance of CuZn + SnZn and 2CuZn + SnZn defect clusters in kesterite solar cells

Chen S, Wang L, Walsh A, Gong X, Wei S

Applied Physics Letters (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

PbO2: from semi-metal to transparent conducting oxide by defect chemistry control

Walsh A, Kehoe A, Temple D, Watson G, Scanlon D

Chemical Communications (2013)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Phase Stability of the Earth-Abundant Tin Sulfides SnS, SnS2, and Sn2S3

Burton L, Walsh A

Journal of Physical Chemistry C (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Conductive metal–organic frameworks and networks: fact or fantasy ?

Hendon C, Tiana D, Walsh A

Physical Chemistry Chemical Physics (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Magnetic properties of Fe2GeMo3N; an experimental and computational study

Battle P, Sviridov L, Woolley R, Grandjean F, Long G, Catlow C et al.

Journal of Materials Chemistry (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn2TiO4 from computational chemistry

Burton L, Walsh A

Journal of Solid State Chemistry (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Bandgap engineering of ZnSnP2 for high-efficiency solar cells

Scanlon D, Walsh A

Applied Physics Letters (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Prediction on the existence and chemical stability of cuprous fluoride

Walsh A, Catlow C, Galvelis R, Scanlon D, Schiffmann F, Sokol A et al.

Chemical Science (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Introducing k-point parallelism into VASP

Maniopoulou A, Davidson E, Grau-Crespo R, Walsh A, Bush I, Catlow C et al.

Computer Physics Communications (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

Dufton J, Walsh A, Panchmatia P, Peter L, Colombara D, Islam M

Physical Chemistry Chemical Physics (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Surface structure of In2O3(111) (1×1) determined by density functional theory calculations and low energy electron diffraction

Pussi K, Matilainen A, Dhanak V, Walsh A, Egdell R, Zhang K

Surface Science (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Synthesis, characterization, and calculated electronic structure of the crystalline metal-organic polymers [Hg(SC6H4S)(en)]n and [Pb(SC6H4S)(dien)]n

Turner D, Stone K, Stephens P, Walsh A, Singh M, Vaid T

Inorganic chemistry (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4

Walsh A, Chen S, Wei S, Gong X

Advanced Energy Materials (2012)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Determination of the Poisson ratio of (001) and (111) oriented thin films of In2O3 by synchrotron-based x-ray diffraction

Zhang K, Regoutz A, Palgrave R, Payne D, Egdell R, Walsh A et al.

Physical Review B (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Thickness dependence of the strain, band gap and transport properties of epitaxial In2O3 thin films grown on Y-stabilised ZrO2(111)

Zhang K, Lazarov V, Veal T, Oropeza F, McConville C, Egdell R et al.

Journal of Physics: Condensed Matter (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic and structural properties of the surfaces and interfaces of indium oxide

Walsh A

AIP Conference Proceedings (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study

Huda M, Yan Y, Walsh A, Wei S, Turner J, Al-Jassim M

Solar Hydrogen and Nanotechnology V (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Competing Defect Mechanisms and Hydrogen Adsorption on Li-Doped MgO Low Index Surfaces: A DFT+U Study

Scanlon D, Walsh A, Morgan B, Watson G

e-Journal of Surface Science and Nanotechnology (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Structural diversity and electronic properties of Cu2SnX3 (X = S, Se): A first-principles investigation

Zhai Y, Chen S, Yang J, Xiang H, Gong X, Walsh A et al.

Physical Review B (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Narrowing the search for potential hydrogen-generating photocatalysts

Walsh A

SPIE Newsroom (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Symmetry-induced transparency in conductive metal oxides for optoelectronics

Walsh A, Silva J, Wei S

SPIE Newsroom (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The nature of electron lone pairs in BiVO4

Payne D, Robinson M, Egdell R, Walsh A, McNulty J, Smith K et al.

Applied Physics Letters (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7

Walsh A, Watson G, Payne D, Atkinson G, Egdell R

Journal of Materials Chemistry (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Potential energy landscapes for anion Frenkel-pair formation in ceria and india

Walsh A, Woodley S, Catlow C, Sokol A

Solid State Ionics (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Control of the band-gap states of metal oxides by the application of epitaxial strain: The case of indium oxide

Walsh A, Catlow C, Zhang K, Egdell R

Physical Review B (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Microscopic Origins of Electron and Hole Stability in ZnO

Catlow C, Sokol A, Walsh A

Chemical Communications (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide

Walsh A, Sokol A, Catlow C

Physical Review B (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Stereochemistry of Post-transition Metal Oxides: Revision of the Classical Lone Pair Model

Walsh A, Payne D, Egdell R, Watson G

Chemical Society Reviews (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations

Walsh A, Catlow C, Smith A, Sokol A, Woodley S

Physical Review B (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electron and hole stability in GaN and ZnO

Walsh A, Catlow C, Miskufova M, Sokol A

Journal of Physics: Condensed Matter (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

STRUCTURAL, ELECTRONIC, AND OPTICAL PROPERTIES OF THE In2O3(ZnO)n SYSTEM

Yan Y, Walsh A, Silva J, Wei S, Al-Jassim M, Da Silva J

34th IEEE Photovoltaic Specialists Conference PVSC (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment

Scanlon D, Kehoe A, Watson G, Jones M, David W, Payne D et al.

Physical Review Letters (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic-inorganic PbS solids

Walsh A

Proceedings of the Royal Society A (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Multi-component Transparent Conducting Oxides: Progress in Materials Modelling

Walsh A, Da Silva J, Wei S

Journal of Physics: Condensed Matter (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Design of quaternary chalcogenide photovoltaic absorbers through cation mutation

Walsh A, Wei S, Chen S, Gong X

34th IEEE Photovoltaic Specialists Conference PVSC (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Crystal structure and defect reactions in the kesterite solar cell absorber Cu2ZnSnS4 (CZTS): Theoretical insights

Walsh A, Chen S, Gong X, Wei S, Ihm J, Cheong H

AIP Conference Proceedings (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Surface oxygen vacancy origin of electron accumulation in indium oxide

Walsh A

Applied Physics Letters (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Band Structure Engineering of Multinary Chalcogenide Topological Insulators

Chen S, Gong X, Duan C, Zhu Z, Chu J, Walsh A et al.

Physical Review B (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Compositional dependence of structural and electronic properties of Cu2ZnSn(S,Se)4 alloys for thin film solar cells

Chen S, Walsh A, Yang J, Gong X, Sun L, Yang P et al.

Physical Review B (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Semiconducting oxides

Catlow R, Walsh A

Journal of Physics: Condensed Matter (2011)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Why is lead dioxide metallic?

Payne D, Egdell R, Hao W, Foord J

Chemical Physics Letters (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

The origin of the stereochemically active Pb(II) lone pair : DFT calculations on PbO and PbS

Walsh A, Watson G

Journal of Solid State Chemistry (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

On the involvement of the shallow core 5d level in the bonding in HgO

Glans P, Learmonth T, McGuinness C

Chemical Physics Letters (2004)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Influence of the Anion on Lone Pair Formation in Sn(II) Monochalcogenides: A DFT Study

Walsh A, Watson G

The Journal of Physical Chemistry B (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Filling the green gap: A first-principles study of the LiMg1-xZnxN alloy

Walsh A, Wei S

Physica Status Solidi (c) (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

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

Godinho K, Watson G, Walsh A, Green A, Payne D, Harmer J et al.

Journal of Materials Chemistry (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

Scanlon D, Walsh A, Morgan B, Watson G

Journal of Physical Chemistry C (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study

Walsh A, Yan Y, Al-Jassim M, Wei S

Journal of Physical Chemistry C (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Polymorphism in Bismuth Stannate: A First-Principles Study

Walsh A, Watson G

Chemistry of Materials (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions

Scanlon D, Walsh A, Morgan B, Nolan M, Fearon J, Watson G

Journal of Physical Chemistry C (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Experimental and theoretical study of the electronic structures of alpha-PbO and beta-PbO2

Payne D, Egdell R, Law D, Glans P, Learmonth T, Smith K et al.

Journal of Materials Chemistry (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2

Godinho K, Walsh A, Watson G

The Journal of Physical Chemistry C (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Band Edge Electronic Structure of BiVO4 : Elucidating the Role of the Bi s and V d Orbitals

Walsh A, Yan Y, Huda M, Al-Jassim M, Wei S

Chemistry of Materials (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment

Walsh A, Ahn K, Shet S, Huda M, Deutsch T, Wang H et al.

Energy & Environmental Science (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

Scanlon D, Walsh A, Watson G

Chemistry of Materials (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide

Walsh A, Catlow C, Sokol A, Woodley S

Chemistry of Materials (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Atomistic origins of the phase transition mechanism in Ge2Sb2Te5

Da Silva J, Walsh A, Wei S, Lee H

Journal of Applied Physics (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides

Walsh A, Da Silva J, Wei S

Chemistry of Materials (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory

Walsh A, Catlow C

Journal of Materials Chemistry (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Surface energies control the self-organization of oriented In2O3 nanostructures on cubic zirconia

Zhang K, Walsh A, Catlow C, Lazarov V, Egdell R

Nano Letters (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Photostimulated reduction processes in a titania hybrid metal-organic framework

Walsh A, Catlow C

Chemphyschem (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Evolutionary structure prediction and electronic properties of indium oxide nanoclusters

Walsh A, Woodley S

Physical Chemistry Chemical Physics (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

On the problem of cluster structure diversity and the value of data mining

Sokol A, Catlow C, Miskufova M, Shevlin S, Al-Sunaidi A, Walsh A et al.

Physical Chemistry Chemical Physics (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Advances in computational studies of energy materials

Catlow C, Guo Z, Miskufova M, Shevlin S, Smith A, Sokol A et al.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Oxygen interstitial structures in close-packed metal oxides

Sokol A, Walsh A, Catlow C

Chemical Physics Letters (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Defect Processes in a PbS Metal Organic Framework: A Quantum-Confined Hybrid Semiconductor

Walsh A

The Journal of Physical Chemistry Letters (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic, structural, and magnetic effects of 3d transition metals in hematite

Huda M, Walsh A, Yan Y, Wei S, Al-Jassim M

Journal of Applied Physics (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electrodeposited Aluminum-Doped α-Fe2O3 Photoelectrodes: Experiment and Theory

Kleiman-Shwarsctein A, Huda M, Walsh A, Yan Y, Stucky G, Hu Y et al.

Chemistry of Materials (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

Li Y, Walsh A, Chen S, Yin W, Yang J, Li J et al.

Applied Physics Letters (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys

Huda M, Yan Y, Walsh A, Wei S, Al-Jassim M

Applied Physics Letters (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources

Chen S, Yin W, Yang J, Gong X, Walsh A, Wei S

Applied Physics Letters (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4

Chen S, Gong X, Walsh A, Wei S

Applied Physics Letters (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Origin of antiferromagnetism in CoO: A density functional theory study

Deng H, Li J, Li S, Xia J, Walsh A, Wei S

Applied Physics Letters (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Crystal and electronic band structure of Cu2ZnSnX4, X = S and Se photovoltaic absorbers : First-principles insights

Chen S, Gong X, Walsh A, Wei S

Applied Physics Letters (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Nature of electronic states at the Fermi level of metallic β-PbO2 revealed by hard x-ray photoemission spectroscopy

Payne D, Egdell R, Paolicelli G, Offi F, Panaccione G, Lacovig P et al.

Physical Review B (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

X-ray spectroscopic study of the electronic structure of CuCrO2

Arnold T, Payne D, Bourlange A, Hu J, Egdell R, Piper L et al.

Physical Review B (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Experimental and density-functional study of the electronic structure of In4Sn3O12

O'Neil D, Walsh A, Jacobs R, Kuznetsov V, Egdell R, Edwards P et al.

Physical Review B (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structure of In2O3 and Sn-doped In2O3 by hard x-ray photoemission spectroscopy

Korber C, Krishnakumar V, Klein A, Panaccione G, Torelli P, Walsh A et al.

Physical Review B (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic Origins of Structural Distortions in Post-Transition Metal Oxides: Experimental and Theoretical Evidence for a Revision of the Lone Pair Model

Payne D, Egdell R, Walsh A, Watson G, Guo J, Glans P et al.

Physical Review Letters (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Origins of band-gap renormalization in degenerately doped semiconductors

Walsh A, Da Silva J, Wei S

Physical Review B (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Insights into the structure of the stable and metastable (GeTe)(m)(Sb2Te3)(n) compounds

Da Silva J, Walsh A, Lee H

Physical Review B (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory

Walsh A, Watson G

Physical Review B (2004)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Experimental and theoretical study of the electronic structure of HgO and Tl2O3

Glans P, Learmonth T, Smith K, Guo J, Walsh A, Watson G et al.

Physical Review B (2005)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structure of the alpha and delta phases of Bi2O3: A combined ab initio and x-ray spectroscopy study

Walsh A, Watson G, Payne D, Edgell R, Guo J, Glans P et al.

Physical Review B (2006)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations

Walsh A, Wei S, Yan Y, Al-Jassim M, Turner J, Woodhouse M et al.

Physical Review B (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting

Walsh A, Wei S

Physical Review B (2007)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys

Zhu Y, Chen G, Ye H, Walsh A, Moon C, Wei S

Physical Review B (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Effect of Cr substitution on the electronic structure of CuAl 1-xCrxO2

Scanlon D, Walsh A, Morgan B, Watson G, Payne D, Egdell R

Physical Review B - Condensed Matter and Materials Physics (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Origin of electronic and optical trends in ternary In2O3(ZnO)n transparent conducting oxides (n=1,3,5): Hybrid density functional theory calculations

Walsh A, Da Silva J, Yan Y, Al-Jassim M, Wei S

Physical Review B (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Comment on "Theoretical description of carrier mediated magnetism in cobalt doped ZnO'' Reply

Walsh A, Da Silva J, Wei S

Physical Review Letters (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds

Chen S, Gong X, Walsh A, Wei S

Physical Review B (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in the B3, B4, and B8 structures

Yang J, Chen S, Yin W, Gong X, Walsh A, Wei S

Physical Review B (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Group-IIIA versus IIIB delafossites: Electronic structure study

Huda M, Yan Y, Walsh A, Wei S, Al-Jassim M

Physical Review B (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment

Scanlon D, Morgan B, Watson G, Walsh A

Physical Review Letters (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Theoretical investigation of atomic and electronic structures of Ga2O3(ZnO)6

Da Silva J, Walsh A, Wei S

Physical Review B (2009)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS4

Chen S, Yang J, Gong X, Walsh A, Wei S

Physical Review B (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors

Chen S, Walsh A, Luo Y, Yang J, Gong X, Wei S

Physical Review B (2010)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO

Walsh A, Da Silva J, Wei S

Physical Review Letters (2008)

  • -- Readers Readers not available. This publication is not currently accessible in the Mendeley catalog.

Professional experience

Royal Society University Research Fellow

The University of Bath

May 2011 - Present

Marie Curie Research Fellow

University College London (UCL)

April 2009 - April 2011 (2 years)

Postdoctoral Research Associate

National Renewable Energy Laboratory

January 2007 - April 2009 (2 years 3 months)

Postdoctoral Research Assistant

University of Dublin, Trinity College

September 2006 - January 2007 (4 months)

Education history

University of Dublin, Trinity College

PhD

June 2003 - September 2006 (3 years 3 months)

University of Dublin, Trinity College

B.A.mod

September 1999 - June 2003 (3 years 9 months)