List of works - David Scanlon

(CH3NH3)2Pb(SCN)2I2: A More Stable Structural Motif for Hybrid Halide Photovoltaics?

scientific article published on 06 November 2015

A GGA+Ustudy of the reduction of ceria surfaces and their partial reoxidation through NO2adsorption

A novel laboratory-based hard X-ray photoelectron spectroscopy system

A single-source precursor approach to solution processed indium arsenide thin films

scientific article (publication date: 28 July 2016)

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

scientific article published in Physical Review Letters

Adsorption of Water on Yttria-Stabilized Zirconia

Adsorption of formate species on Cu( h , k , l ) low index surfaces

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

An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights

scientific article

Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach

Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

scientific article published on 05 November 2019

Anionic order and band gap engineering in vacancy ordered triple perovskites

scientific article published on 01 March 2019

Assessing the potential of Mg-doped Cr2O3as a novelp-type transparent conducting oxide

scientific article published on 24 February 2016

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitrideCu3N

scholarly article in Physical Review B, vol. 95 no. 11, March 2017

Band Alignments, Band Gap, Core Levels, and Valence Band States in Cu3BiS3 for Photovoltaics

scientific article published on 18 July 2019

Band Gap Dependence on Cation Disorder in ZnSnN2 Solar Absorber

Band alignment of rutile and anatase TiO2 ⬇️

scientific article published on July 7, 2013

Band energy control of molybdenum oxide by surface hydration

scholarly article by Keith T. Butler et al published 7 December 2015 in Applied Physics Letters

Band gap and work function tailoring of SnO2 for improved transparent conducting ability in photovoltaics

Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels

scientific article published on 14 April 2011

Band gap engineering of In2O3 by alloying with Tl2O3

Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2

Bandgap engineering of ZnSnP2 for high-efficiency solar cells

Beyond methylammonium lead iodide: prospects for the emergent field of ns2 containing solar absorbers

scientific article

Bismuth oxyhalides: synthesis, structure and photoelectrochemical activity

Buckeridgeet al.Reply:

scientific article published in Physical Review Letters

Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides

scholarly article in Physical Review B, vol. 90 no. 15, October 2014

Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?

scientific article (publication date: 11 November 2016)

Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps

scientific article

Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO2 Thin Films

scholarly article by Abdullah M. Alotaibi et al published 15 February 2018 in Chemistry of Materials

Chemical and Structural Indicators for Large Redox Potentials in Fe-Based Positive Electrode Materials

scientific article published on 03 March 2014

Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)

scientific article published on 03 August 2011

Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals

scientific article published on 11 November 2020

Combinatorial Atmospheric Pressure Chemical Vapor Deposition of F:TiO2; the Relationship between Photocatalysis and Transparent Conducting Oxide Properties

scholarly article by Andreas Kafizas et al published 19 November 2013 in Advanced Functional Materials

Computational and Experimental Study of Ta2O5 Thin Films

Computational testing of trivalent dopants in CeO2for improved high-κ dielectric behaviour

Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti-Site Defects

scientific article published on 19 March 2012

Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications

scientific article published on 10 November 2017

Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO3

Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory

scientific article published on 01 October 2013

Deeper Understanding of Interstitial Boron-Doped Anatase Thin Films as A Multifunctional Layer Through Theory and Experiment

scientific article published on 27 December 2017

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI.

scientific article

Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6

scientific article published on 05 July 2016

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

scientific article published on 02 January 2020

Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals ⬇️

scientific article published in Physical Review Letters

Direct Observation of Electrostatically Driven Band Gap Renormalization in a Degenerate Perovskite Transparent Conducting Oxide.

scientific article published on 15 January 2016

Dispelling the Myth of Passivated Codoping in TiO

scientific article published on 17 March 2019

Donor and acceptor characteristics of native point defects in GaN

Double bubbles: a new structural motif for enhanced electron–hole separation in solids

scientific article published on 27 June 2014

Effect of Cr substitution on the electronic structure ofCuAl1−xCrxO2

scholarly article in Physical Review B, vol. 79 no. 3, January 2009

Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design

scientific article published on 27 March 2017

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

scientific article

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

Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications

Electronic structure and band alignment of zinc nitride, Zn3N2

scholarly article in RSC Advances, vol. 4 no. 7, 2014

Electronic structures of silver oxides

scholarly article in Physical Review B, vol. 84 no. 11, September 2011

Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy

Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors

article

Enhanced Photocatalytic and Antibacterial Ability of Cu-Doped Anatase TiO2 Thin Films: Theory and Experiment

scientific article published on 18 March 2020

Enhanced Photoresponse of FeS2 Films: The Role of Marcasite-Pyrite Phase Junctions

scientific article published on 15 September 2016

Enhanced electrical properties of antimony doped tin oxide thin films deposited via aerosol assisted chemical vapour deposition

scholarly article by Sapna D. Ponja et al published 2018 in Journal of Materials Chemistry C

Erratum: Uncovering the Complex Behavior of Hydrogen inCu2O[Phys. Rev. Lett.106, 186403 (2011)]

scientific article published in Physical Review Letters

Evidence and Effect of Photogenerated Charge Transfer for Enhanced Photocatalysis in WO3 /TiO2 Heterojunction Films: A Computational and Experimental Study

scholarly article by Carlos Sotelo-Vazquez et al published 24 March 2017 in Advanced Functional Materials

Experimental and First-Principles Spectroscopy of Cu2SrSnS4 and Cu2BaSnS4 Photoabsorbers

scientific article published on 27 October 2020

Exploiting Excited-State Aromaticity To Design Highly Stable Singlet Fission Materials

scientific article published on 22 August 2019

Exploring the PbS–Bi2S3 Series for Next Generation Energy Conversion Materials

First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

Geometry, Electronic Structure, and Bonding in CuMCh2(M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?

Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

Hidden magnetic order in plutonium dioxide nuclear fuel

scholarly article by James T. Pegg et al published 15 August 2018 in Physical Chemistry Chemical Physics

Highly Anisotropic Thermal Transport in LiCoO2

scientific article published on 05 September 2019

Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical Response Materials

scientific article published on 14 March 2016

Interaction of hydrogen with actinide dioxide (011) surfaces

scientific article published on 01 July 2020

Interaction of hydrogen with actinide dioxide (111) surfaces

scientific article published on 01 April 2019

Interface stoichiometry control to improve device voltage and modify band alignment in ZnO/Cu2O heterojunction solar cells

Interlayer cation exchange stabilizes polar perovskite surfaces

scientific article

Intrinsic ferromagnetism in CeO2: dispelling the myth of vacancy site localization mediated superexchange

scientific article published on 14 September 2009

Ising-like antiferromagnetism on the octahedral sublattice of a cobalt-containing garnet and the potential for quantum criticality

scholarly article by Abbey J. Neer et al published 14 April 2017 in Physical Review B

Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyte

Low Temperature Preparation and Electrochemical Properties of LiFeSi2O6

Magnetic structure of UO2 and NpO2 by first-principle methods

scientific article published on 01 January 2019

Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U

scientific article published on 01 September 2009

Modelling potential photovoltaic absorbers Cu3MCh4(M = V, Nb, Ta;Ch = S, Se, Te) using density functional theory

scientific article published on 01 April 2016

Morphological Features and Band Bending at Nonpolar Surfaces of ZnO

Multifunctional P-Doped TiO2 Films: A New Approach to Self-Cleaning, Transparent Conducting Oxide Materials

Narrow-band anisotropic electronic structure of ReS2

scholarly article in Physical Review B, vol. 96 no. 8, August 2017

Nature of the Band Gap and Origin of the Conductivity ofPbO2Revealed by Theory and Experiment

scientific article published in Physical Review Letters

Nature of the band gap ofTl2O3

scholarly article in Physical Review B, vol. 83 no. 23, June 2011

Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces

scientific article published on 6 December 2018

On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system

scientific article published on 01 April 2016

On the possibility of p-type SnO2

article published in 2012

Origin of High Mobility in Molybdenum-Doped Indium Oxide

article

Origin of High-Efficiency Photoelectrochemical Water Splitting on Hematite/Functional Nanohybrid Metal Oxide Overlayer Photoanode after a Low Temperature Inert Gas Annealing Treatment

scientific article published on 16 January 2019

Oxidation states and ionicity

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

scientific article published in January 2013

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra

scientific article published on 23 August 2023

Phosphorus doped SnO thin films for transparent conducting oxide applications: synthesis, optoelectronic properties and computational models

scientific article published on 23 August 2018

Pilot-scale continuous synthesis of a vanadium-doped LiFePO 4 /C nanocomposite high-rate cathodes for lithium-ion batteries

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

Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite

scientific article published on 7 November 2015

Polymorphism of indium oxide: Materials physics of orthorhombic In2O3

scholarly article by Aron Walsh & David Scanlon published 9 October 2013 in Physical Review B

Prediction on the existence and chemical stability of cuprous fluoride

Preface for Special Topic: Earth abundant materials in solar cells

Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells

Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2

Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials

Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO2

article published in 2011

Scanlon and Watson Reply:

scientific article published in Physical Review Letters

Self-regulation mechanism for charged point defects in hybrid halide perovskites ⬇️

scientific article

Sensing and Discrimination of Explosives at Variable Concentrations with a Large-Pore MOF as Part of a Luminescent Array

scientific article published on 14 March 2019

Single Step Solution Processed GaAs Thin Films from GaMe3 and tBuAsH2 under Ambient Pressure

Small polarons in Nb- and Ta-doped rutile and anatase TiO2

Solution Processing Route to Multifunctional Titania Thin Films: Highly Conductive and Photcatalytically Active Nb:TiO2

Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory

scientific article published on 02 September 2011

Spatial Electron-hole Separation in a One Dimensional Hybrid Organic-Inorganic Lead Iodide

scientific article published on 9 February 2016

Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis

Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

Structure and Optical Properties of Layered Perovskite (MA)2PbI2-xBrx(SCN)2 (0 ≤ x < 1.6)

scientific article published on 24 November 2020

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

Surfaxe: Systematic surface calculations

scientific article published on 20 May 2021

The Nature of the Molybdenum Surface in Iron Molybdate. The Active Phase in Selective Methanol Oxidation

The adsorption of Cu on the CeO2(110) surface.

scientific article published on 19 September 2017

The band structure of WO3 and non-rigid-band behaviour in Na0.67WO3 derived from soft x-ray spectroscopy and density functional theory

scientific article published on 03 April 2013

The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications

article published in 2015

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

scholarly article by John J. Carey et al published May 2014 in Journal of Solid State Chemistry

The nature of oxygen states on the surfaces of CeO2 and La-doped CeO2

The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2

scientific article published on 19 January 2011

The vapour phase detection of explosive markers and derivatives using two fluorescent metal–organic frameworks

article

Theoretical and Experimental Study of the Electronic Structures of MoO3and MoO2

Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections

Tolerance Factor and Cooperative Tilting Effects in Vacancy-Ordered Double Perovskite Halides

Transparent conducting n-type ZnO:Sc – synthesis, optoelectronic properties and theoretical insight

Uncovering the Complex Behavior of Hydrogen inCu2O

scientific article published in Physical Review Letters

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

scientific article published on 01 January 2010

Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

Understanding the defect chemistry of alkali metal strontium silicate solid solutions: insights from experiment and theory

scientific article published on 24 September 2014

Understanding the electronic structure of IrO2 using hard-X-ray photoelectron spectroscopy and density-functional theory

scientific article published in Physical Review Letters

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

Understanding the stability of MnPO4

Undoped n-Type Cu2O: Fact or Fiction?

Valence band modification of Cr2O3 by Ni-doping: creating a high figure of merit p-type TCO

Vibronic Structure in Room Temperature Photoluminescence of the Halide Perovskite Cs3Bi2Br9.

scientific article published on 13 September 2016

List of works by David Scanlon

(CH3NH3)2Pb(SCN)2I2: A More Stable Structural Motif for Hybrid Halide Photovoltaics?

A GGA+Ustudy of the reduction of ceria surfaces and their partial reoxidation through NO2adsorption

A novel laboratory-based hard X-ray photoelectron spectroscopy system

A single-source precursor approach to solution processed indium arsenide thin films

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

Adsorption of Water on Yttria-Stabilized Zirconia

Adsorption of formate species on Cu( h , k , l ) low index surfaces

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

An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights

Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach

Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

Anionic order and band gap engineering in vacancy ordered triple perovskites

Assessing the potential of Mg-doped Cr2O3as a novelp-type transparent conducting oxide

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitrideCu3N

Band Alignments, Band Gap, Core Levels, and Valence Band States in Cu3BiS3 for Photovoltaics

Band Gap Dependence on Cation Disorder in ZnSnN2 Solar Absorber

Band alignment of rutile and anatase TiO2 ⬇️

Band energy control of molybdenum oxide by surface hydration

Band gap and work function tailoring of SnO2 for improved transparent conducting ability in photovoltaics

Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels

Band gap engineering of In2O3 by alloying with Tl2O3

Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2

Bandgap engineering of ZnSnP2 for high-efficiency solar cells

Beyond methylammonium lead iodide: prospects for the emergent field of ns2 containing solar absorbers

Bismuth oxyhalides: synthesis, structure and photoelectrochemical activity

Buckeridgeet al.Reply:

Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides

Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?

Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps

Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO2 Thin Films

Chemical and Structural Indicators for Large Redox Potentials in Fe-Based Positive Electrode Materials

Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)

Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals

Combinatorial Atmospheric Pressure Chemical Vapor Deposition of F:TiO2; the Relationship between Photocatalysis and Transparent Conducting Oxide Properties

Computational and Experimental Study of Ta2O5 Thin Films

Computational testing of trivalent dopants in CeO2for improved high-κ dielectric behaviour

Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti-Site Defects

Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications

Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO3

Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory

Deeper Understanding of Interstitial Boron-Doped Anatase Thin Films as A Multifunctional Layer Through Theory and Experiment

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI.

Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals ⬇️

Direct Observation of Electrostatically Driven Band Gap Renormalization in a Degenerate Perovskite Transparent Conducting Oxide.

Dispelling the Myth of Passivated Codoping in TiO

Donor and acceptor characteristics of native point defects in GaN

Double bubbles: a new structural motif for enhanced electron–hole separation in solids

Effect of Cr substitution on the electronic structure ofCuAl1−xCrxO2

Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

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

Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications

Electronic structure and band alignment of zinc nitride, Zn3N2

Electronic structures of silver oxides

Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy

Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors

Enhanced Photocatalytic and Antibacterial Ability of Cu-Doped Anatase TiO2 Thin Films: Theory and Experiment

Enhanced Photoresponse of FeS2 Films: The Role of Marcasite-Pyrite Phase Junctions

Enhanced electrical properties of antimony doped tin oxide thin films deposited via aerosol assisted chemical vapour deposition

Erratum: Uncovering the Complex Behavior of Hydrogen inCu2O[Phys. Rev. Lett.106, 186403 (2011)]

Evidence and Effect of Photogenerated Charge Transfer for Enhanced Photocatalysis in WO3 /TiO2 Heterojunction Films: A Computational and Experimental Study

Experimental and First-Principles Spectroscopy of Cu2SrSnS4 and Cu2BaSnS4 Photoabsorbers

Exploiting Excited-State Aromaticity To Design Highly Stable Singlet Fission Materials

Exploring the PbS–Bi2S3 Series for Next Generation Energy Conversion Materials

First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

Geometry, Electronic Structure, and Bonding in CuMCh2(M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?

Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

Hidden magnetic order in plutonium dioxide nuclear fuel

Highly Anisotropic Thermal Transport in LiCoO2

Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical Response Materials

Interaction of hydrogen with actinide dioxide (011) surfaces

Interaction of hydrogen with actinide dioxide (111) surfaces

Interface stoichiometry control to improve device voltage and modify band alignment in ZnO/Cu2O heterojunction solar cells

Interlayer cation exchange stabilizes polar perovskite surfaces