Aron Walsh

Royal Society University Research Fellow

The University of Bath

City
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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About

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

  • 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.
  • Abinitio 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.
  • 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.

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)