David O. Scanlon, PhD - Publications

Affiliations: 
2011- Chemistry University College London, London, United Kingdom 
Area:
Computational Chemistry
Website:
www.davidscanlon.com

138 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Yang H, Yang JY, Savory CN, Skelton JM, Morgan BJ, Scanlon DO, Walsh A. Highly Anisotropic Thermal Transport in LiCoO. The Journal of Physical Chemistry Letters. PMID 31475830 DOI: 10.1021/acs.jpclett.9b02073  1
2019 Fallon KJ, Budden P, Salvadori E, Ganose AM, Savory CN, Eyre L, Dowland S, Ai Q, Goodlett S, Risko C, Scanlon DO, Kay CWM, Rao A, Friend RH, Musser AJ, et al. Exploiting excited-state aromaticity to design highly stable singlet fission materials. Journal of the American Chemical Society. PMID 31381323 DOI: 10.1021/jacs.9b06346  0.68
2019 Whittles TJ, Veal TD, Savory CN, Yates PJ, Murgatroyd PAE, Gibbon JT, Birkett M, Potter RJ, Major JD, Durose K, Scanlon DO, Dhanak VR. Band Alignments, Band Gap, Core Levels, and Valence Band States in CuBiS for Photovoltaics. Acs Applied Materials & Interfaces. PMID 31276370 DOI: 10.1021/acsami.9b04268  0.56
2019 Williamson BAD, Buckeridge J, Chadwick NP, Sathasivam S, Carmalt CJ, Parkin IP, Scanlon DO. Dispelling the Myth of Passivated Codoping in TiO. Chemistry of Materials : a Publication of the American Chemical Society. 31: 2577-2589. PMID 31031526 DOI: 10.1021/acs.chemmater.9b00257  0.68
2019 Jurcic M, Peveler WJ, Savory CN, Bučar DK, Kenyon AJ, Scanlon DO, Parkin IP. Sensing and Discrimination of Explosives at Variable Concentration with a Large-Pore MOF as part of a Luminescent Array. Acs Applied Materials & Interfaces. PMID 30830741 DOI: 10.1021/acsami.8b22385  0.56
2019 Hodgkins TL, Savory CN, Bass KK, Seckman BL, Scanlon DO, Djurovich PI, Thompson ME, Melot BC. Anionic order and band gap engineering in vacancy ordered triple perovskites. Chemical Communications (Cambridge, England). PMID 30801588 DOI: 10.1039/c8cc09947b  0.56
2018 Walsh A, Sokol AA, Buckeridge J, Scanlon DO, Catlow CRA. Oxidation states and ionicity. Nature Materials. PMID 30275565 DOI: 10.1038/s41563-018-0165-7  1
2018 Ganose AM, Matsumoto S, Buckeridge J, Scanlon DO. Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI. Chemistry of Materials : a Publication of the American Chemical Society. 30: 3827-3835. PMID 29910535 DOI: 10.1021/acs.chemmater.8b01135  0.68
2017 Whittles TJ, Veal TD, Savory CN, Welch AW, Lucas FWS, Gibbon JT, Birkett M, Potter RJ, Scanlon DO, Zakutayev A, Dhanak VR. Core-Levels, Band Alignments, and Valence Band States in CuSbS2 for Solar Cell Applications. Acs Applied Materials & Interfaces. PMID 29124940 DOI: 10.1021/acsami.7b14208  0.56
2017 Chutia A, Gibson EK, Farrow MR, Wells PP, Scanlon DO, Dimitratos N, Willock DJ, Catlow CRA. The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics : Pccp. PMID 28926035 DOI: 10.1039/c7cp04144f  0.64
2017 Hendon CH, Butler KT, Ganose AM, Román-Leshkov Y, Scanlon DO, Ozin GA, Walsh A. Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design. Chemistry of Materials : a Publication of the American Chemical Society. 29: 3663-3670. PMID 28572706 DOI: 10.1021/acs.chemmater.7b00464  1
2017 Walsh A, Sokol AA, Buckeridge J, Scanlon DO, Catlow CRA. Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity. The Journal of Physical Chemistry Letters. 8: 2074-2075. PMID 28468501 DOI: 10.1021/acs.jpclett.7b00809  1
2016 Bhachu DS, Moniz SJA, Sathasivam S, Scanlon DO, Walsh A, Bawaked SM, Mokhtar M, Obaid AY, Parkin IP, Tang J, Carmalt CJ. Bismuth oxyhalides: synthesis, structure and photoelectrochemical activity. Chemical Science. 7: 4832-4841. PMID 30155131 DOI: 10.1039/c6sc00389c  1
2016 Savory CN, Walsh A, Scanlon DO. Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells? Acs Energy Letters. 1: 949-955. PMID 28066823 DOI: 10.1021/acsenergylett.6b00471  1
2016 Savory CN, Ganose AM, Travis W, Atri RS, Palgrave RG, Scanlon DO. An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights. Journal of Materials Chemistry. a, Materials For Energy and Sustainability. 4: 12648-12657. PMID 27774149 DOI: 10.1039/c6ta03376h  0.68
2016 Ganose AM, Savory CN, Scanlon DO. Beyond methylammonium lead iodide: prospects for the emergent field of ns(2) containing solar absorbers. Chemical Communications (Cambridge, England). PMID 27722664 DOI: 10.1039/c6cc06475b  0.68
2016 Bass KK, Estergreen L, Savory CN, Buckeridge J, Scanlon DO, Djurovich PI, Bradforth SE, Thompson ME, Melot BC. Vibronic Structure in Room Temperature Photoluminescence of the Halide Perovskite Cs3Bi2Br9. Inorganic Chemistry. PMID 27622511 DOI: 10.1021/acs.inorgchem.6b01571  0.68
2016 Maughan AE, Ganose AM, Bordelon MM, Miller EM, Scanlon DO, Neilson JR. Defect tolerance to intolerance in the vacancy-ordered double perovskite semiconductors Cs2SnI6 and Cs2TeI6. Journal of the American Chemical Society. PMID 27284638 DOI: 10.1021/jacs.6b03207  1
2016 Ganose AM, Cuff M, Butler KT, Walsh A, Scanlon DO. Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI. Chemistry of Materials : a Publication of the American Chemical Society. 28: 1980-1984. PMID 27274616 DOI: 10.1021/acs.chemmater.6b00349  1
2016 Kehoe AB, Scanlon DO, Watson GW. Modelling potential photovoltaic absorbers Cu3 MCh 4 (M  =  V, Nb, Ta; Ch  =  S, Se, Te) using density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 175801. PMID 27033972 DOI: 10.1088/0953-8984/28/17/175801  1
2016 Travis W, Knapp CE, Savory CN, Ganose AM, Kafourou P, Song X, Sharif Z, Cockcroft JK, Scanlon DO, Bronstein H, Palgrave RG. Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical Response Materials. Inorganic Chemistry. PMID 26974692 DOI: 10.1021/acs.inorgchem.5b02749  1
2016 Kehoe AB, Arca E, Scanlon DO, Shvets IV, Watson GW. Assessing the potential of Mg-doped Cr2O3 as a novel p-type transparent conducting oxide. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 125501. PMID 26910806 DOI: 10.1088/0953-8984/28/12/125501  1
2016 Savory CN, Palgrave RG, Bronstein H, Scanlon DO. Spatial Electron-hole Separation in a One Dimensional Hybrid Organic-Inorganic Lead Iodide. Scientific Reports. 6: 20626. PMID 26858147 DOI: 10.1038/srep20626  1
2016 Lebens-Higgins Z, Scanlon DO, Paik H, Sallis S, Nie Y, Uchida M, Quackenbush NF, Wahila MJ, Sterbinsky GE, Arena DA, Woicik JC, Schlom DG, Piper LF. Direct Observation of Electrostatically Driven Band Gap Renormalization in a Degenerate Perovskite Transparent Conducting Oxide. Physical Review Letters. 116: 027602. PMID 26824566 DOI: 10.1103/PhysRevLett.116.027602  1
2016 Ganose AM, Scanlon DO. Band gap and work function tailoring of SnO2 for improved transparent conducting ability in photovoltaics Journal of Materials Chemistry C. 4: 1467-1475. DOI: 10.1039/c5tc04089b  1
2016 Ganose AM, Butler KT, Walsh A, Scanlon DO. Relativistic electronic structure and band alignment of BiSI and BiSeI: Candidate photovoltaic materials Journal of Materials Chemistry A. 4: 2060-2068. DOI: 10.1039/c5ta09612j  1
2016 Johnson ID, Lübke M, Wu OY, Makwana NM, Smales GJ, Islam HU, Dedigama RY, Gruar RI, Tighe CJ, Scanlon DO, Corà F, Brett DJL, Shearing PR, Darr JA. Pilot-scale continuous synthesis of a vanadium-doped LiFePO4/C nanocomposite high-rate cathodes for lithium-ion batteries Journal of Power Sources. 302: 410-418. DOI: 10.1016/j.jpowsour.2015.10.068  1
2015 Scanlon DO, Walsh A. Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 71: 702-6. PMID 26634726 DOI: 10.1107/S2052520615018387  1
2015 Ganose AM, Savory CN, Scanlon DO. (CH3NH3)2Pb(SCN)2I2: A More Stable Structural Motif for Hybrid Halide Photovoltaics? The Journal of Physical Chemistry Letters. 6: 4594-8. PMID 26525942 DOI: 10.1021/acs.jpclett.5b02177  1
2015 Buckeridge J, Catlow CR, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Buckeridge et al. Reply. Physical Review Letters. 115: 029702. PMID 26207509  1
2015 Buckeridge J, Catlow CR, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. Physical Review Letters. 114: 016405. PMID 25615487  1
2015 Walsh A, Scanlon DO, Chen S, Gong XG, Wei SH. Self-regulation mechanism for charged point defects in hybrid halide perovskites. Angewandte Chemie (International Ed. in English). 54: 1791-4. PMID 25504875 DOI: 10.1002/anie.201409740  1
2015 Buckeridge J, Catlow CRA, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Buckeridge et al. Reply Physical Review Letters. 115. DOI: 10.1103/PhysRevLett.115.029702  1
2015 Buckeridge J, Catlow CRA, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals Physical Review Letters. 114. DOI: 10.1103/PhysRevLett.114.016405  1
2015 Hiley CI, Scanlon DO, Sokol AA, Woodley SM, Ganose AM, Sangiao S, De Teresa JM, Manuel P, Khalyavin DD, Walker M, Lees MR, Walton RI. Antiferromagnetism at T>500 K in the layered hexagonal ruthenate SrR u2 O6 Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.104413  1
2015 Butler KT, Crespo-Otero R, Buckeridge J, Scanlon DO, Bovill E, Lidzey D, Walsh A. Band energy control of molybdenum oxide by surface hydration Applied Physics Letters. 107. DOI: 10.1063/1.4937460  1
2015 Kehoe AB, Scanlon DO, Watson GW. The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): Prospects for optoelectronic applications Journal of Materials Chemistry C. 3: 12236-12244. DOI: 10.1039/c5tc02760h  1
2015 Jurcic M, Peveler WJ, Savory CN, Scanlon DO, Kenyon AJ, Parkin IP. The vapour phase detection of explosive markers and derivatives using two fluorescent metal-organic frameworks Journal of Materials Chemistry A. 3: 6351-6359. DOI: 10.1039/c4ta05638h  1
2015 Bhachu DS, Scanlon DO, Saban EJ, Bronstein H, Parkin IP, Carmalt CJ, Palgrave RG. Scalable route to CH3NH3PbI3 perovskite thin films by aerosol assisted chemical vapour deposition Journal of Materials Chemistry A. 3: 9071-9073. DOI: 10.1039/c4ta05522e  1
2015 Sotelo-Vazquez C, Noor N, Kafizas A, Quesada-Cabrera R, Scanlon DO, Taylor A, Durrant JR, Parkin IP. Multifunctional P-doped TiO2 Films: A new approach to self-cleaning, transparent conducting oxide materials Chemistry of Materials. 27: 3234-3242. DOI: 10.1021/cm504734a  1
2015 Bhachu DS, Scanlon DO, Sankar G, Veal TD, Egdell RG, Cibin G, Dent AJ, Knapp CE, Carmalt CJ, Parkin IP. Origin of high mobility in molybdenum-doped indium oxide Chemistry of Materials. 27: 2788-2796. DOI: 10.1021/cm503896h  1
2015 Chaopradith DT, Scanlon DO, Catlow CRA. Adsorption of Water on Yttria-Stabilized Zirconia Journal of Physical Chemistry C. 119: 22526-22533. DOI: 10.1021/acs.jpcc.5b06825  1
2015 Mora-Fonz D, Buckeridge J, Logsdail AJ, Scanlon DO, Sokol AA, Woodley S, Catlow CRA. Morphological features and band bending at nonpolar surfaces of ZnO Journal of Physical Chemistry C. 119: 11598-11611. DOI: 10.1021/acs.jpcc.5b01331  1
2015 Quackenbush NF, Wangoh L, Scanlon DO, Zhang R, Chung Y, Chen Z, Wen B, Lin Y, Woicik JC, Chernova NA, Ong SP, Whittingham MS, Piper LFJ. Interfacial Effects in ε-LixVOPO4 and Evolution of the Electronic Structure Chemistry of Materials. 27: 8211-8219. DOI: 10.1021/acs.chemmater.5b02145  1
2015 Buckeridge J, Butler KT, Catlow CRA, Logsdail AJ, Scanlon DO, Shevlin SA, Woodley SM, Sokol AA, Walsh A. Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination Chemistry of Materials. 27: 3844-3851. DOI: 10.1021/acs.chemmater.5b00230  1
2015 Regoutz A, Egdell RG, Morgan DJ, Palgrave RG, Téllez H, Skinner SJ, Payne DJ, Watson GW, Scanlon DO. Electronic and surface properties of Ga-doped In2O3 ceramics Applied Surface Science. 349: 970-982. DOI: 10.1016/j.apsusc.2015.04.106  1
2015 Walsh A, Scanlon DO, Chen S, Gong XG, Wei SH. Self-regulation mechanism for charged point defects in hybrid halide perovskites Angewandte Chemie - International Edition. 54: 1791-1794. DOI: 10.1002/anie.201409740  1
2015 Veal TD, Feldberg N, Quackenbush NF, Linhart WM, Scanlon DO, Piper LFJ, Durbin SM. Band Gap Dependence on Cation Disorder in ZnSnN2 Solar Absorber Advanced Energy Materials. 5. DOI: 10.1002/aenm.201501462  1
2014 Deacon-Smith DE, Scanlon DO, Catlow CR, Sokol AA, Woodley SM. Interlayer cation exchange stabilizes polar perovskite surfaces. Advanced Materials (Deerfield Beach, Fla.). 26: 7252-6. PMID 25196987 DOI: 10.1002/adma.201401858  1
2014 Sokol AA, Farrow MR, Buckeridge J, Logsdail AJ, Catlow CR, Scanlon DO, Woodley SM. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics : Pccp. 16: 21098-105. PMID 24969266 DOI: 10.1039/c4cp01900h  1
2014 Kahk JM, Poll CG, Oropeza FE, Ablett JM, Céolin D, Rueff JP, Agrestini S, Utsumi Y, Tsuei KD, Liao YF, Borgatti F, Panaccione G, Regoutz A, Egdell RG, Morgan BJ, ... Scanlon DO, et al. Understanding the electronic structure of IrO2 using hard-X-ray photoelectron spectroscopy and density-functional theory. Physical Review Letters. 112: 117601. PMID 24702416  0.84
2014 Zhou S, King G, Scanlon DO, Sougrati MT, Melot BC. Low temperature preparation and electrochemical properties of LiFeSi 2O6 Journal of the Electrochemical Society. 161: A1642-A1647. DOI: 10.1149/2.0611410jes  1
2014 Kahk JM, Poll CG, Oropeza FE, Ablett JM, Céolin D, Rueff JP, Agrestini S, Utsumi Y, Tsuei KD, Liao YF, Borgatti F, Panaccione G, Regoutz A, Egdell RG, Morgan BJ, ... Scanlon DO, et al. Understanding the electronic structure of IrO 2 using hard-X-ray photoelectron spectroscopy and density-functional theory Physical Review Letters. 112. DOI: 10.1103/PhysRevLett.112.117601  1
2014 Vasheghani Farahani SK, Veal TD, Mudd JJ, Scanlon DO, Watson GW, Bierwagen O, White ME, Speck JS, McConville CF. Valence-band density of states and surface electron accumulation in epitaxial SnO2 films Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.155413  1
2014 Logsdail AJ, Scanlon DO, Catlow CRA, Sokol AA. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.155106  1
2014 Buckeridge J, Scanlon DO, Veal TD, Ashwin MJ, Walsh A, Catlow CRA. N incorporation and associated localized vibrational modes in GaSb Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.014107  1
2014 Scanlon DO, Buckeridge J, Catlow CRA, Watson GW. Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe Journal of Materials Chemistry C. 2: 3429-3438. DOI: 10.1039/c4tc00096j  1
2014 Bayliss RD, Cook SN, Scanlon DO, Fearn S, Cabana J, Greaves C, Kilner JA, Skinner SJ. Understanding the defect chemistry of alkali metal strontium silicate solid solutions: Insights from experiment and theory Journal of Materials Chemistry A. 2: 17919-17924. DOI: 10.1039/c4ta04299a  1
2014 Huang Y, Fang J, Omenya F, O'Shea M, Chernova NA, Zhang R, Wang Q, Quackenbush NF, Piper LFJ, Scanlon DO, Whittingham MS. Understanding the stability of MnPO4 Journal of Materials Chemistry A. 2: 12827-12834. DOI: 10.1039/c4ta00434e  1
2014 Wilson SS, Bosco JP, Tolstova Y, Scanlon DO, Watson GW, Atwater HA. Interface stoichiometry control to improve device voltage and modify band alignment in ZnO/Cu2O heterojunction solar cells Energy and Environmental Science. 7: 3606-3610. DOI: 10.1039/c4ee01956c  1
2014 Kahk JM, Sheridan DL, Kehoe AB, Scanlon DO, Morgan BJ, Watson GW, Payne DJ. The electronic structure of silver orthophosphate: Experiment and theory Journal of Materials Chemistry A. 2: 6092-6099. DOI: 10.1039/c3ta14191h  1
2014 Yoo SH, Walsh A, Scanlon DO, Soon A. Electronic structure and band alignment of zinc nitride, Zn 3N2 Rsc Advances. 4: 3306-3311. DOI: 10.1039/c3ra46558f  1
2014 Brookes C, Wells PP, Dimitratos N, Jones W, Gibson EK, Morgan DJ, Cibin G, Nicklin C, Mora-Fonz D, Scanlon DO, Catlow CRA, Bowker M. The Nature of the Molybdenum Surface in Iron Molybdate. the Active Phase in Selective Methanol Oxidation Journal of Physical Chemistry C. 118: 26155-26161. DOI: 10.1021/jp5081753  1
2014 Melot BC, Scanlon DO, Reynaud M, Rousse G, Chotard JN, Henry M, Tarascon JM. Chemical and structural indicators for large redox potentials in fe-based positive electrode materials Acs Applied Materials and Interfaces. 6: 10832-10839. DOI: 10.1021/am405579h  1
2014 Logsdail AJ, Mora-Fonz D, Scanlon DO, Catlow CRA, Sokol AA. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory Surface Science. DOI: 10.1016/j.susc.2015.06.012  1
2014 Carey JJ, Allen JP, Scanlon DO, Watson GW. The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications Journal of Solid State Chemistry. 213: 116-125. DOI: 10.1016/j.jssc.2014.02.014  1
2014 Keating PRL, Scanlon DO, Watson GW. The nature of oxygen states on the surfaces of CeO2 and La-doped CeO2 Chemical Physics Letters. 608: 239-243. DOI: 10.1016/j.cplett.2014.05.094  1
2014 Buckeridge J, Scanlon DO, Walsh A, Catlow CRA. 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 Computer Physics Communications. 185: 330-338. DOI: 10.1016/j.cpc.2013.08.026  1
2014 Bhachu DS, Sathasivam S, Sankar G, Scanlon DO, Cibin G, Carmalt CJ, Parkin IP, Watson GW, Bawaked SM, Obaid AY, Al-Thabaiti S, Basahel SN. Solution processing route to multifunctional titania thin films: Highly conductive and photcatalytically active Nb:TiO2 Advanced Functional Materials. 24: 5075-5085. DOI: 10.1002/adfm.201400338  1
2014 Kafizas A, Noor N, Carmichael P, Scanlon DO, Carmalt CJ, Parkin IP. Combinatorial atmospheric pressure chemical vapor deposition of F:TiO 2; The relationship between photocatalysis and transparent conducting oxide properties Advanced Functional Materials. 24: 1758-1771. DOI: 10.1002/adfm.201301333  1
2013 Kehoe AB, Temple DJ, Watson GW, Scanlon DO. Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory. Physical Chemistry Chemical Physics : Pccp. 15: 15477-84. PMID 23942576 DOI: 10.1039/c3cp52482e  1
2013 Scanlon DO, Dunnill CW, Buckeridge J, Shevlin SA, Logsdail AJ, Woodley SM, Catlow CR, Powell MJ, Palgrave RG, Parkin IP, Watson GW, Keal TW, Sherwood P, Walsh A, Sokol AA. Band alignment of rutile and anatase TiOâ‚‚. Nature Materials. 12: 798-801. PMID 23832124 DOI: 10.1038/nmat3697  1
2013 Chen B, Laverock J, Piper LF, Preston AR, Cho SW, DeMasi A, Smith KE, Scanlon DO, Watson GW, Egdell RG, Glans PA, Guo JH. The band structure of WO3 and non-rigid-band behaviour in Na0.67WO3 derived from soft x-ray spectroscopy and density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 165501. PMID 23553445 DOI: 10.1088/0953-8984/25/16/165501  1
2013 Walsh A, Kehoe AB, Temple DJ, Watson GW, Scanlon DO. PbO2: from semi-metal to transparent conducting oxide by defect chemistry control. Chemical Communications (Cambridge, England). 49: 448-50. PMID 23205392 DOI: 10.1039/c2cc35928f  1
2013 Walsh A, Scanlon DO. Polymorphism of indium oxide: Materials physics of orthorhombic In 2O3 Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.161201  1
2013 Peng H, Scanlon DO, Stevanovic V, Vidal J, Watson GW, Lany S. Convergence of density and hybrid functional defect calculations for compound semiconductors Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.115201  1
2013 Buckeridge J, Scanlon DO, Walsh A, Catlow CRA, Sokol AA. Dynamical response and instability in ceria under lattice expansion Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.214304  1
2013 Scanlon DO. Defect engineering of BaSnO3 for high-performance transparent conducting oxide applications Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.161201  1
2013 Scanlon DO, Regoutz A, Egdell RG, Morgan DJ, Watson GW. Band gap engineering of In2O3 by alloying with Tl2O3 Applied Physics Letters. 103. DOI: 10.1063/1.4860986  1
2013 Rajpalke MK, Linhart WM, Birkett M, Yu KM, Scanlon DO, Buckeridge J, Jones TS, Ashwin MJ, Veal TD. Growth and properties of GaSbBi alloys Applied Physics Letters. 103. DOI: 10.1063/1.4824077  1
2013 Sallis S, Scanlon DO, Chae SC, Quackenbush NF, Fischer DA, Woicik JC, Guo JH, Cheong SW, Piper LFJ. La-doped BaSnO3 - Degenerate perovskite transparent conducting oxide: Evidence from synchrotron x-ray spectroscopy Applied Physics Letters. 103. DOI: 10.1063/1.4816511  1
2013 Feldberg N, Aldous JD, Linhart WM, Phillips LJ, Durose K, Stampe PA, Kennedy RJ, Scanlon DO, Vardar G, Field RL, Jen TY, Goldman RS, Veal TD, Durbin SM. Growth, disorder, and physical properties of ZnSnN2 Applied Physics Letters. 103. DOI: 10.1063/1.4816438  1
2013 Bosco JP, Scanlon DO, Watson GW, Lewis NS, Atwater HA. Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy Journal of Applied Physics. 113. DOI: 10.1063/1.4807646  1
2013 Allen JP, Scanlon DO, Piper LFJ, Watson GW. Understanding the defect chemistry of tin monoxide Journal of Materials Chemistry C. 1: 8194-8208. DOI: 10.1039/c3tc31863j  1
2013 Walsh A, Scanlon DO. Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride? Journal of Materials Chemistry C. 1: 3525-3528. DOI: 10.1039/c3tc30690a  1
2013 Keating PRL, Scanlon DO, Watson GW. Computational testing of trivalent dopants in CeO2 for improved high-κ dielectric behaviour Journal of Materials Chemistry C. 1: 1093-1098. DOI: 10.1039/c2tc00385f  1
2013 Walsh A, Kehoe AB, Temple DJ, Watson GW, Scanlon DO. PbO2: From semi-metal to transparent conducting oxide by defect chemistry control Chemical Communications. 49: 448-450. DOI: 10.1039/c2cc35928f  1
2013 Allen JP, Carey JJ, Walsh A, Scanlon DO, Watson GW. Electronic structures of antimony oxides Journal of Physical Chemistry C. 117: 14759-14769. DOI: 10.1021/jp4026249  1
2013 Piper LFJ, Quackenbush NF, Sallis S, Scanlon DO, Watson GW, Nam KW, Yang XQ, Smith KE, Omenya F, Chernova NA, Whittingham MS. Elucidating the nature of pseudo Jahn-Teller distortions in Li xMnPO4: Combining density functional theory with soft and hard X-ray spectroscopy Journal of Physical Chemistry C. 117: 10383-10396. DOI: 10.1021/jp3122374  1
2013 Quackenbush NF, Allen JP, Scanlon DO, Sallis S, Hewlett JA, Nandur AS, Chen B, Smith KE, Weiland C, Fischer DA, Woicik JC, White BE, Watson GW, Piper LFJ. Origin of the bipolar doping behavior of SnO from X-ray spectroscopy and density functional theory Chemistry of Materials. 25: 3114-3123. DOI: 10.1021/cm401343a  1
2012 Scanlon DO, King PD, Singh RP, de la Torre A, Walker SM, Balakrishnan G, Baumberger F, Catlow CR. Controlling bulk conductivity in topological insulators: key role of anti-site defects. Advanced Materials (Deerfield Beach, Fla.). 24: 2154-8. PMID 22430985 DOI: 10.1002/adma.201200187  1
2012 Feldberg N, Keen B, Aldous JD, Scanlon DO, Stampe PA, Kennedy RJ, Reeves RJ, Veal TD, Durbin SM. ZnSnN2: A new earth-abundant element semiconductor for solar cells Conference Record of the Ieee Photovoltaic Specialists Conference. 2524-2527. DOI: 10.1109/PVSC.2012.6318108  1
2012 Scanlon DO, Watson GW. Scanlon and Watson reply Physical Review Letters. 108. DOI: 10.1103/PhysRevLett.108.219704  1
2012 Scanlon DO, Walsh A. Bandgap engineering of ZnSnP 2 for high-efficiency solar cells Applied Physics Letters. 100. DOI: 10.1063/1.4730375  1
2012 Walsh A, Catlow CRA, Galvelis R, Scanlon DO, Schiffmann F, Sokol AA, Woodley SM. Prediction on the existence and chemical stability of cuprous fluoride Chemical Science. 3: 2565-2569. DOI: 10.1039/c2sc20321a  1
2012 Scanlon DO, Watson GW. On the possibility of p-type SnO2 Journal of Materials Chemistry. 22: 25236-25245. DOI: 10.1039/c2jm34352e  1
2012 Temple DJ, Kehoe AB, Allen JP, Watson GW, Scanlon DO. Geometry, electronic structure, and bonding in CuMCh 2(M = Sb, Bi; Ch = S, Se): Alternative solar cell absorber materials? Journal of Physical Chemistry C. 116: 7334-7340. DOI: 10.1021/jp300862v  1
2012 Keating PRL, Scanlon DO, Morgan BJ, Galea NM, Watson GW. Analysis of intrinsic defects in CeO 2 using a koopmans-like GGA+ U approach Journal of Physical Chemistry C. 116: 2443-2452. DOI: 10.1021/jp2080034  1
2011 Scanlon DO, Kehoe AB, Watson GW, Jones MO, David WI, Payne DJ, Egdell RG, Edwards PP, Walsh A. Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment. Physical Review Letters. 107: 246402. PMID 22243014  1
2011 Burbano M, Scanlon DO, Watson GW. Sources of conductivity and doping limits in CdO from hybrid density functional theory. Journal of the American Chemical Society. 133: 15065-72. PMID 21854046 DOI: 10.1021/ja204639y  1
2011 Godinho KG, Morgan BJ, Allen JP, Scanlon DO, Watson GW. Chemical bonding in copper-based transparent conducting oxides: CuMO 2 (M = In, Ga, Sc) Journal of Physics Condensed Matter. 23. PMID 21813950 DOI: 10.1088/0953-8984/23/33/334201  1
2011 Scanlon DO, Watson GW. Uncovering the complex behavior of hydrogen in Cu2O. Physical Review Letters. 106: 186403. PMID 21635109  1
2011 Capone M, Scanlon D, Griffin J, Engel PC. Re-engineering the discrimination between the oxidized coenzymes NAD+ and NADP+ in clostridial glutamate dehydrogenase and a thorough reappraisal of the coenzyme specificity of the wild-type enzyme. The Febs Journal. 278: 2460-8. PMID 21564547 DOI: 10.1111/j.1742-4658.2011.08172.x  1
2011 Scanlon DO, Watson GW. Band gap anomalies of the ZnM2(III)O4 (M(III)=Co, Rh, Ir) spinels. Physical Chemistry Chemical Physics : Pccp. 13: 9667-75. PMID 21494718 DOI: 10.1039/c0cp02562c  1
2011 Scanlon DO, Morgan BJ, Watson GW. The origin of the enhanced oxygen storage capacity of Ce(1-x)(Pd/Pt)(x)O2. Physical Chemistry Chemical Physics : Pccp. 13: 4279-84. PMID 21249239 DOI: 10.1039/c0cp01635g  1
2011 Scanlon DO, Kehoe AB, Watson GW, Jones MO, David WIF, Payne DJ, Egdell RG, Edwards PP, Walsh A. Nature of the band gap and origin of the conductivity of PbO 2 revealed by theory and experiment Physical Review Letters. 107. DOI: 10.1103/PhysRevLett.107.246402  1
2011 Scanlon DO, Watson GW. Uncovering the complex behavior of hydrogen in Cu2O Physical Review Letters. 106. DOI: 10.1103/PhysRevLett.106.186403  1
2011 Allen JP, Scanlon DO, Watson GW. Electronic structures of silver oxides Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.115141  1
2011 Kehoe AB, Scanlon DO, Watson GW. Nature of the band gap of Tl2O3 Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.233202  1
2011 Allen JP, Scanlon DO, Watson GW. Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO 3 using GGA and hybrid DFT Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.035207  1
2011 Scanlon DO, Watson GW. Understanding the p-type defect chemistry of CuCrO 2 Journal of Materials Chemistry. 21: 3655-3663. DOI: 10.1039/c0jm03852k  1
2011 Scanlon DO, Watson GW. Band gap anomalies of the ZnM 2 IIIO 4 (M III = Co, Rh, Ir) spinels Physical Chemistry Chemical Physics. 13: 9667-9675. DOI: 10.1039/c0cp02562c  1
2011 Scanlon DO, Morgan BJ, Watson GW. The origin of the enhanced oxygen storage capacity of Ce 1-x(Pd/Pt) xO 2 Physical Chemistry Chemical Physics. 13: 4279-4284. DOI: 10.1039/c0cp01635g  1
2011 Allen JP, Scanlon DO, Parker SC, Watson GW. Tin monoxide: Structural prediction from first principles calculations with van der Waals corrections Journal of Physical Chemistry C. 115: 19916-19924. DOI: 10.1021/jp205148y  1
2011 Burbano M, Scanlon DO, Watson GW. Sources of conductivity and doping limits in CdO from hybrid density functional theory Journal of the American Chemical Society. 133: 15065-15072. DOI: 10.1021/ja204639y  1
2011 Kehoe AB, Scanlon DO, Watson GW. Role of lattice distortions in the oxygen storage capacity of divalently doped ceo 2 Chemistry of Materials. 23: 4464-4468. DOI: 10.1021/cm201617d  1
2010 Scanlon DO, Godinho KG, Morgan BJ, Watson GW. Understanding conductivity anomalies in Cu(I)-based delafossite transparent conducting oxides: Theoretical insights. The Journal of Chemical Physics. 132: 024707. PMID 20095694 DOI: 10.1063/1.3290815  1
2010 Allen JP, Scanlon DO, Watson GW. Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.161103  1
2010 Scanlon DO, Watson GW. Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis Applied Physics Letters. 97. DOI: 10.1063/1.3491179  1
2010 Godinho KG, Carey JJ, Morgan BJ, Scanlon DO, Watson GW. Understanding conductivity in SrCu2O2: Stability, geometry and electronic structure of intrinsic defects from first principles Journal of Materials Chemistry. 20: 1086-1096. DOI: 10.1039/b921061j  1
2010 Scanlon DO, Watson GW. Conductivity limits in CuAlO2 from screened-hybrid density functional theory Journal of Physical Chemistry Letters. 1: 3195-3199. DOI: 10.1021/jz1011725  1
2010 Scanlon DO, Watson GW. Undoped n-type Cu2O: Fact or fiction? Journal of Physical Chemistry Letters. 1: 2582-2585. DOI: 10.1021/jz100962n  1
2010 Scanlon DO, Watson GW, Payne DJ, Atkinson GR, Egdell RG, Law DSL. Theoretical and experimental study of the electronic structures of MoO 3 and MoO2 Journal of Physical Chemistry C. 114: 4636-4645. DOI: 10.1021/jp9093172  1
2009 Keating PR, Scanlon DO, Watson GW. Intrinsic ferromagnetism in CeO(2): dispelling the myth of vacancy site localization mediated superexchange. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 405502. PMID 21832418 DOI: 10.1088/0953-8984/21/40/405502  1
2009 Scanlon DO, Morgan BJ, Watson GW, Walsh A. Acceptor levels in p-type Cu(2)O: rationalizing theory and experiment. Physical Review Letters. 103: 096405. PMID 19792817  1
2009 Scanlon DO, Morgan BJ, Watson GW. Modeling the polaronic nature of p-type defects in Cu2O: the failure of GGA and GGA + U. The Journal of Chemical Physics. 131: 124703. PMID 19791908 DOI: 10.1063/1.3231869  1
2009 Galea NM, Scanlon DO, Martin P, Watson GW, Sherwood P. Testing interatomic potentials for QM/MM embedded-cluster calculations on ceria surfaces E-Journal of Surface Science and Nanotechnology. 7: 413-420. DOI: 10.1380/ejssnt.2009.413  1
2009 Scanlon DO, Walsh A, Morgan BJ, Watson GW. Competing defect mechanisms and hydrogen adsorption on Li-doped MgO low index surfaces: A DFT+U study? E-Journal of Surface Science and Nanotechnology. 7: 395-404. DOI: 10.1380/ejssnt.2009.395  1
2009 Morgan BJ, Scanlon DO, Watson GW. The use of the "+U" correction in describing defect states at metal oxide surfaces: oxygen vacancies on CeO2 and TiO2, and Li-doping of MgO? E-Journal of Surface Science and Nanotechnology. 7: 389-394. DOI: 10.1380/ejssnt.2009.389  1
2009 Scanlon DO, Morgan BJ, Watson GW, Walsh A. Acceptor levels in p-type Cu2O: Rationalizing theory and Experiment Physical Review Letters. 103. DOI: 10.1103/PhysRevLett.103.096405  1
2009 Arnold T, Payne DJ, Bourlange A, Hu JP, Egdell RG, Piper LFJ, Colakerol L, De Masi A, Glans PA, Learmonth T, Smith KE, Guo J, Scanlon DO, Walsh A, Morgan BJ, et al. X-ray spectroscopic study of the electronic structure of CuCrO2 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.075102  1
2009 Scanlon DO, Walsh A, Morgan BJ, Watson GW, Payne DJ, Egdell RG. Effect of Cr substitution on the electronic structure of CuAl 1-xCrxO2 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.035101  1
2009 Galea NM, Scanlon DO, Morgan BJ, Watson GW. A GGA +U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption Molecular Simulation. 35: 577-583. DOI: 10.1080/08927020802707001  1
2009 Morgan BJ, Scanlon DO, Watson GW. Small polarons in Nb- and Ta-doped rutile and anatase TiO2 Journal of Materials Chemistry. 19: 5175-5178. DOI: 10.1039/b905028k  1
2009 Scanlon DO, Galea NM, Morgan BJ, Watson GW. Reactivity on the (110) Surface of ceria: A GGA+U study of surface reduction and the adsorption of CO and NO2 Journal of Physical Chemistry C. 113: 11095-11103. DOI: 10.1021/jp9021085  1
2009 Scanlon DO, Watson GW. (Cu2S2)(Sr3Sc2O5)-A layered, direct band gap, p-type transparent conducting oxychalcogenide: A theoretical analysis Chemistry of Materials. 21: 5435-5442. DOI: 10.1021/cm902260b  1
2009 Scanlon DO, Walsh A, Watson GW. Understanding the p-type conduction properties of the transparent conducting oxide cuBO2: A density functional theoryanalysis Chemistry of Materials. 21: 4568-4576. DOI: 10.1021/cm9015113  1
2008 Scanlon DO, Walsh A, Morgan BJ, Watson GW. An ab initio study of reduction of V2O5 through the formation of oxygen vacancies and Li intercalation Journal of Physical Chemistry C. 112: 9903-9911. DOI: 10.1021/jp711334f  1
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