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RESEARCH PAPER · Physical Review Letters · 2009

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

David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, Aron Walsh

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Acceptor Levels in p -Type Cu2O : Rationalizing Theory and ExperimentOriginalInvestigations to diagnose cause of dizziness in elderly people. Algorithm should ask whether patient is taking drugs that may cause dizziness.2Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U148Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide72Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides105(Cu 2 S 2 )(Sr 3 Sc 2 O 5 )−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.84Polaronic trapping of electrons and holes by native defects in anatase TiO2270Understanding conductivity in SrCu 2 O 2 : stability, geometry and electronic structure of intrinsic defects from first principles44Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory217Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights116Intrinsic n-type Defect Formation in TiO 2 : A Comparison of Rutile and Anatase from GGA+ U Calculations410Defect Processes in a PbS Metal Organic Framework: A Quantum-Confined Hybrid Semiconductor37Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory80p H -dependence of conduction type in cuprous oxide synthesized from solution81Advances in computational studies of energy materials137Undoped n-Type Cu2O: Fact or Fiction?157Color centers in NaCl by hybrid functionals37Hybrid density functional theory description of oxygen vacancies in the CeO2 (1 1 0) and (1 0 0) surfaces85Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis26Accurate treatment of solids with the HSE screened hybrid339Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory131Defect physics of BaCuChF ( Ch=S , Se, Te) p -type transparent conductors25Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels67Understanding the p-type defect chemistry of CuCrO2212Comparison of the defective pyrochlore and ilmenite polymorphs of AgSb O3 using GGA and hybrid DFT24Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic–inorganic PbS solids25Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional65Large Irreversible Lateral Photovoltaic Effect in $ \hbox{Cu}_{2}\hbox{O/Si}$ Heteroepitaxial Junction26Charge Compensation and Ce 3+ Formation in Trivalent Doping of the CeO 2 (110) Surface: The Key Role of Dopant Ionic Radius129Theoretical Study of the Interstitial Oxygen Atom in Anatase and Rutile TiO 2 : Electron Trapping and Elongation of the r(O−O) Bond53Accurate Treatment of Solids with the HSE Screened Hybrid8Uncovering the Complex Behavior of Hydrogen in Cu2O59Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: An x-ray photoelectron spectroscopy and ab-initio study30Hall mobility of cuprous oxide thin films deposited by reactive direct-current magnetron sputtering149Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials20P-type transport characteristics of copper-oxide thin films deposited by vacuum thermal evaporation1Electronic Structure and Reactivity of Ce- and Zr-Doped TiO 2 : Assessing the Reliability of Density Functional Theory Approaches90Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set204Nature of the band gap of Tl2O344Hybrid density functional theory description of N- and C-doping of NiO47Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide27Polar distortions in hydrogen-bonded organic ferroelectrics51Charge compensation in trivalent cation doped bulk rutile TiO273Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)38Holes bound as small polarons to acceptor defects in oxide materials: why are their thermal ionization energies so high?30Multi-component transparent conducting oxides: progress in materials modelling79Thickness dependence of the strain, band gap and transport properties of epitaxial In2O3thin films grown on Y-stabilised ZrO2(111)58Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory190Electronic structures of silver oxides84Metal-oxide complementary inverters with a vertical geometry fabricated on flexible substrates44Magnetic reconstruction at oxygen-deficient SrMnO3 (001) surface: A first-principle investigation10Dielectric function and magneto-optical Voigt constant of Cu 2 O: A combined spectroscopic ellipsometry and polar magneto-optical Kerr spectroscopy study28Photoconductivity Study of Sputter-Deposited Cu2O Films4Nature of the Band Gap and Origin of the Conductivity of PbO 2 Revealed by Theory and Experiment118Analysis of Intrinsic Defects in CeO 2 Using a Koopmans-Like GGA+ U Approach170On the possibility of p-type SnO2180Prediction on the existence and chemical stability of cuprous fluoride26n-type doping in Cu2O with F, Cl, and Br: A first-principles study43Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study167Synthesis and Characterization of High-Photoactivity Electrodeposited Cu2O Solar Absorber by Photoelectrochemistry and Ultrafast Spectroscopy346First-principles study of γ-CuI for p-type transparent conducting materials68Local structures and roles of Fe3+ and Cr3+ in p‐type semiconductor CuAlO28Disruption of the Chemical Environment and Electronic Structure in p-Type Cu2O Films by Alkaline Doping20Vacancies in GaN bulk and nanowires: effect of self-interaction corrections17Binary copper oxide semiconductors: From materials towards devices741Gas-dependent bandgap and electrical conductivity of Cu2O thin films53Temperature dependence of Cu 2 O orientations in the oxidation of Cu (111)/ZnO (0001) by oxygen plasma7Room temperature fabrication of p-channel Cu2O thin-film transistors on flexible polyethylene terephthalate substrates107Lithium intercalation into TiO 2 (B): A comparison of LDA, GGA, and GGA+ U density functional calculations64P-type Copper Oxide Thin Films Deposited by Vacuum Thermal Evaporation4Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study86Low resistivity p-type Zn1−Al O:Cu2O composite transparent conducting oxide thin film fabricated by sol–gel method15Oxide Solar Cells Fabricated Using Zinc Oxide and Plasma-Oxidized Cuprous Oxide8Annealing effects and photoelectric properties of single-oriented Cu2O films electrodeposited on Au(111)/Si(100) substrates31Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory81The Physics of Copper Oxide (Cu2O)53Understanding the defect chemistry of tin monoxide89Electronic Structure of Pure and Doped Cuprous Oxide with Copper Vacancies: Suppression of Trap States126Role of Solution Chemistry in Determining the Morphology and Photoconductivity of Electrodeposited Cuprous Oxide Films39Band structure and phase stability of the copper oxides Cu 2 O, CuO, and Cu 4 O 3398Structural and electronic properties of CuI doped with Zn, Ga and Al27Intrinsic point defects in CuInSe 2 and CuGaSe 2 as seen via screened-exchange hybrid density functional theory173Influence of Atmosphere on Resistivity of Aluminum Substituted La3Ta0.5Ga5.5O14 Single Crystals during Growth and Annealing Process0Thin-film metal oxides in organic semiconductor devices: their electronic structures, work functions and interfaces444Early transition metal dopants in cuprous oxide: To spin or not to spin9Difficulty in predicting shallow defects with hybrid functionals: Implication of the long-range exchange interaction18Convergence of density and hybrid functional defect calculations for compound semiconductors118Enhancement of photocathodic stability of p-type copper(I) oxide electrodes by surface etching treatment24Combinatorial Atmospheric Pressure Chemical Vapor Deposition of F:TiO2; the Relationship between Photocatalysis and Transparent Conducting Oxide Properties44The electronic structure of silver orthophosphate: experiment and theory26On the dependence of hole concentration and its mobility on crystallization degree in p-type cuprous oxide film12Breaking of Raman selection rules in Cu2O by intrinsic point defects28Efeito do dopante cloro nas propriedades estruturais e ópticas de filmes finos de Cu2O0Electrodeposited Cu2O|ZnO Heterostructures With High Built-In Voltages For Photovoltaic Applications1Electronic structures and optical properties of cuprous oxide and hydroxide3Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe67Electronic and optical properties of C and Nb co-doped anatase TiO223Temperature dependence on p-Cu2O thin film electrochemically deposited onto copper substrate59Oxides for sustainable photovoltaics with earth-abundant materials6A p‐type (Cu1−xAgx)2O oxide solution film with cuprite structure for enhanced hole concentration0Crystal electron binding energy and surface work function control of tin dioxide60First principles calculations of electronic and optical properties of Mo and C co-doped anatase TiO215OPTICAL PROPERTIES OF N -DOPED Cu 2 O THIN FILMS DEPOSITED BY RF-MAGNETRON SPUTTERING Cu 2 O TARGET7Correlation of intrinsic point defects and the Raman modes of cuprous oxide147Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition16Composition Dependence of the Band Gap and Doping in Cu2O -Based Alloys as Predicted by an Extension of the Dilute-Defect Model22Cuprous oxide thin films prepared by thermal oxidation of copper layer. Morphological and optical properties30Enhanced visible light photocatalytic activity of Cu 2 O via cationic–anionic passivated codoping49Strong temperature-dependent crystallization, phase transition, optical and electrical characteristics of p-type CuAlO 2 thin films19Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials11CO Oxidation on PdO(101) during Temperature-Programmed Reaction Spectroscopy: Role of Oxygen Vacancies51Controllable Morphology and Conductivity of Electrodeposited Cu2O Thin Film: Effect of Surfactants95Templated Electrodeposition and Photocatalytic Activity of Cuprous Oxide Nanorod Arrays24Efficient Field Emission from Vertically Aligned Cu2O1‐δ(111) Nanostructure Influenced by Oxygen Vacancy47A hybrid density functional study on the visible light photocatalytic activity of (Mo,Cr)–N codoped KNbO 378A new look at oxide formation at the copper/electrolyte interface by in situ spectroscopies32Electrochemical Cl Doping of Cu2O: Structural and Morphological Properties5In situ dilatometric and impedance spectroscopic study of core–shell like structures: insights into the exceptional catalytic activity of nanocrystalline Cu-doped CeO 212The oxidation of copper catalysts during ethylene epoxidation57Molecular adsorption of NO on PdO(101)8CuOx/a‐Si:H heterojunction thin‐film solar cell with an n‐type µc‐Si:H depletion‐assisting layer14Synthesis of Cu2O from CuO thin films: Optical and electrical properties237Investigation of the p-type behavior in Cu2O: An ab initio study0First-principles study of divalent IIA and transition IIB metals doping into Cu2O8Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides356A first principle study on the magnetic properties of Cu2O surfaces30Conducting mechanisms of forming-free TiW/Cu2O/Cu memristive devices35A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide14Photovoltaic and Photoelectrochemical Solar Energy Conversion with Cu2O203Controllable growth, microstructure and electronic structure of copper oxide thin films0Electronic and magnetic properties of the cation vacancy defect in m−HfO227Interfacial Effects in ε-LixVOPO4 and Evolution of the Electronic Structure47Identification of nitrogen acceptor in Cu2O: First-principles study24Low power deposition of the polycrystalline CuxO film with a high mobility and a low hole concentration by radio-frequency magnetron sputtering of a Cu2O target24Defect engineering of the electronic transport through cuprous oxide0Intrinsic deep hole trap levels in Cu2O with self-consistent repulsive Coulomb energy33Direct writing of Cu-based micro-temperature detectors using femtosecond laser reduction of CuO nanoparticles61Recent Developments in p‐Type Oxide Semiconductor Materials and Devices779Trap-assisted large gain in Cu2O/C60 hybrid ultraviolet/visible photodetectors14Direct fabrication of Cu/Cu 2 O composite micro-temperature sensor using femtosecond laser reduction patterning36Thin film Cu2O for solar cell applications6Defect engineering of the electronic transport through cuprous oxide interlayers9Effect of Strontium Incorporation on the p-Type Conductivity of Cu2O Thin Films Deposited by Metal–Organic Chemical Vapor Deposition16P -type transparent conducting oxides412Magnesium‐doped cuprous oxide (Mg:Cu2O) thin films as a transparent p‐type semiconductor30Synthesis of low resistive p type Cu 4 O 3 thin films by DC reactive magnetron sputtering and conversion of Cu 4 O 3 into CuO by laser irradiation45First Principles Study of Molecular O2 Adsorption on the PdO(101) Surface16Anomalous thickness-dependent optical energy gap of ALD-grown ultra-thin CuO films32Hydrogen induced mobility enhancement in RF sputtered Cu2O thin films10Carrier dynamics and the role of surface defects: Designing a photocatalyst for gas-phase CO 2 reduction124Influence of defects and dopants on the photovoltaic performance of Bi 2 S 3 : first-principles insights122

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  6. Polaronic trapping of electrons and holes by native defects in anatase TiO2

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

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  12. Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

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  13. p H -dependence of conduction type in cuprous oxide synthesized from solution

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  15. Undoped n-Type Cu2O: Fact or Fiction?

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

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  19. Accurate treatment of solids with the HSE screened hybrid

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  20. Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory

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

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  44. Holes bound as small polarons to acceptor defects in oxide materials: why are their thermal ionization energies so high?

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  46. Thickness dependence of the strain, band gap and transport properties of epitaxial In2O3thin films grown on Y-stabilised ZrO2(111)

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

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  49. Metal-oxide complementary inverters with a vertical geometry fabricated on flexible substrates

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  50. Magnetic reconstruction at oxygen-deficient SrMnO3 (001) surface: A first-principle investigation

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