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RESEARCH PAPER · The Journal of Physical Chemistry Letters · 2010

Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory

David O. Scanlon, Graeme W. Watson

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Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional TheoryOriginalDefect physics of BaCuChF ( Ch=S , Se, Te) p -type transparent conductors25Understanding the p-type defect chemistry of CuCrO2212Comparison of the defective pyrochlore and ilmenite polymorphs of AgSb O3 using GGA and hybrid DFT24Limits to doping in oxides301Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress13Optical properties of p-type CuAlO2 thin film grown by rf magnetron sputtering59Uncovering the Complex Behavior of Hydrogen in Cu2O59Nature of the band gap of Tl2O344Band structure calculations of CuAlO 2 , CuGaO 2 , CuInO 2 , and CuCrO 2 by screened exchange103Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)38Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory190Electronic structures of silver oxides84Advances in understanding of transparent conducting oxides59On the possibility of p-type SnO2180Energy band engineering and controlled p-type conductivity of CuAlO2 thin films by nonisovalent Cu-O alloying53Geometry, Electronic Structure, and Bonding in CuMCh2(M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?108Local structures and roles of Fe3+ and Cr3+ in p‐type semiconductor CuAlO28Transparent Conducting Oxides—An Up-To-Date Overview448Bandgap engineering of ZnSnP2 for high-efficiency solar cells131Electronic properties of bivalent cations (Be, Mg and Ca) substitution for Al in delafossite CuAlO2 semiconductor by first-principles calculations24Computational testing of trivalent dopants in CeO 2 for improved high-κ dielectric behaviour45Strong optical absorption in CuTaN2 nitride delafossite55Understanding the defect chemistry of tin monoxide89Characterization of transparent conductive delafossite-CuCr1−xO2 films46Energy Generation: Solar Energy3Defect engineering of BaSnO 3 for high-performance transparent conducting oxide applications211Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy30Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory156The crystal structure of p-type transparent conductive oxide CuBO214Tuning the formation of p-type defects by peroxidation of CuAlO2 films21Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds112Combinatorial Atmospheric Pressure Chemical Vapor Deposition of F:TiO2; the Relationship between Photocatalysis and Transparent Conducting Oxide Properties44Rapid synthesis and electrical transition in p-type delafossite CuAlO 224The luminescent properties of CuAlO 223Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe67Defect Tolerant Semiconductors for Solar Energy Conversion388Theoretical insights into structural–electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces16Behaviour of hydrogen in wide band gap oxides102Effects of chalcogen substitution on electronic properties and chemical bondings of delafossite CuAlO213Thermoelectric and optical properties of CuAlO2 synthesized by direct microwave heating46How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis165Sputtered metal oxide broken gap junctions for tandem solar cells17Strong temperature-dependent crystallization, phase transition, optical and electrical characteristics of p-type CuAlO 2 thin films19In-Depth Understanding of the Relation between CuAlO2 Particle Size and Morphology for Ozone Gas Sensor Detection at a Nanoscale Level70Structural and electronic properties of transparent conducting delafossite: a comparison between the AgBO 2 and CuBO 2 families (B = Al, Ga, In and Sc, Y)38Electrohydrodynamic Processing of p‐Type Transparent Conducting Oxides7Electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO25A novel organic pollutants gas sensing material p-type CuAlO 2 microsphere constituted of nanoparticles for environmental remediation47The role of annealing conditions on the low temperature photoluminescence properties of CuAlO211Interfacial Effects in ε-LixVOPO4 and Evolution of the Electronic Structure47Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO 2 using GGA and B3LYP functionals15Luminescence of delafossite-type CuAlO2 fibers with Eu substitution for Al cations39Transparent conductive CuCrO 2 thin films deposited by pulsed injection metal organic chemical vapor deposition: up-scalable process technology for an improved transparency/conductivity trade-off88Recent Developments in p‐Type Oxide Semiconductor Materials and Devices779Photoluminescence and photocatalytic properties of rhombohedral CuGaO2 nanoplates60Assessing the potential of Mg-doped Cr 2 O 3 as a novel p -type transparent conducting oxide40Modelling potential photovoltaic absorbers Cu 3 MCh 4 ( M = V, Nb, Ta; Ch = S, Se, Te) using density functional theory29Correlating Lithium Hydroxyl Accumulation with Capacity Retention in V2O5 Aerogel Cathodes43Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study23Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways43P -type transparent conducting oxides412Copper(I)-Based p-Type Oxides for Photoelectrochemical and Photovoltaic Solar Energy Conversion209Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors97The effect of Mg-doping and Cu nonstoichiometry on the photoelectrochemical response of CuFeO 258Stability and electronic properties of CuAlO2 ( 11 2 − 0 ) surfaces13Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation9Valence band modification of Cr 2 O 3 by Ni-doping: creating a high figure of merit p-type TCO60A study of structural, electrical, and optical properties of p-type Zn-doped SnO 2 films versus deposition and annealing temperature28Vacancy defects in delafossite СuАlO2: First-principles calculations1Electronic band structures and excitonic properties of delafossites: A GW-BSE study32An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features31Wurtzite CoO: a direct band gap oxide suitable for a photovoltaic absorber29PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators187Evidence and Influence of Copper Vacancies in p-Type CuGaO2 Mesoporous Films41Band Offset Models of Three-Dimensionally Bonded Semiconductors and Insulators15Transparent p-Type Semiconductors: Copper-Based Oxides and Oxychalcogenides92Layered CeSO and LiCeSO Oxide Chalcogenides Obtained via Topotactic Oxidative and Reductive Transformations15Dispelling the Myth of Passivated Codoping in TiO225Effects of vacancies and p-doping on the optoelectronic properties of Cu- and Ag-based transparent conducting oxides9Electronic structure and p -type conduction mechanism of spinel cobaltite oxide thin films99Unexpected magnetic behavior of Ga doped CuFe1-xGaxO2 delafossite, x = 0.04: First principle calculation and Monte Carlo simulation6Metal oxide semiconductors and conductors42n-type and p-type semiconducting Cu-doped Mg (OH) 2 thin films13Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?33Design strategy for p-type transparent conducting oxides68Review in optoelectronic properties of p-type CuCrO2 transparent conductive films54Delafossite type CuCo0.5Ti0.5O2 composite structure: A futuristic ceramics for supercapacitor and EMI shielding application39Latest directions in p-type transparent conductor design88Out of stoichiometry CuCrO 2 films as a promising p-type TCO for transparent electronics39Identification of a Fe-Dependent Optical Mode in CuAl1–xFexO25A member of p-type TCO family: Sn2TaxNb2-xO7 with a tunable band gap and controllable hole mobility8Effect of Hole Effective Mass and Carrier Concentration on the Conductivity of a Transparent p‐Type LaCuOS Semiconductor with Good Transmittance in Both Visible and Mid‐Infrared Ranges5Point defects in p -type transparent conductive CuMO2 ( M=Al , Ga, In) from first principles22Efficacy of hydrothermally grown ASnO3 (A-Ca, Sr, Ba) transparent conducting oxide thin films11Doping limits in p-type oxide semiconductors30Screening criteria for high-performance p-type transparent conducting materials and their applications51Defect formation and carrier compensation in layered oxychalcogenide La 2 CdO 2 Se 2 : an insight from first principles3Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films24Modulation of the Bi 3+ 6s 2 Lone Pair State in Perovskites for High‐Mobility p‐Type Oxide Semiconductors58p-Type Semiconduction in Oxides with Cation Lone Pairs31A review on the p-type transparent Cu–Cr–O delafossite materials67Structure, Electronic Properties, and Defect Chemistry of Delafossite CuRhO2 Bulk and Surfaces10Delafossite CuCrO2 nanoparticles as possible electrode material for electrochemical supercapacitor39Self-doping behavior and cation disorder in MgSnN217Electronic structure of p-type transparent conducting oxide CuAlO214Thermal Transport and Mechanical Properties of Layered Oxychalcogenides LaCuOX (X = S, Se, and Te)20Electronic Structure of Transparent Amorphous Oxide Semiconductors0New insights into intrinsic point defects of delafossite CuAlO 2 as optoelectronic materials13P-Type α-CuGaO2Electronics: A Study on Gap States and Fermi Level Pinning and a Solution to Schottky to Ohmic Transition for Electronic Applications11Device engineering of p-CuAlO2/β-Ga2O3 interface: A staggered-gap band-alignment15On the bandgap underestimation of delafossite transparent conductive oxides CuMO2 (M = Al, Ga and In): Role of pseudopotentials7Intrinsic defects in sulvanite compounds: The case of transparent Cu3TaS4 and absorbing Cu3VSe45QS G W : Quasiparticle self-consistent G W with ladder diagrams in W63Limits to Hole Mobility and Doping in Copper Iodide42Activating p-type conduction and visible transparency in delafossite CuAlO2 films: The critical role of the copper valence state transition9Carrier generation and compensation mechanism in La 2 SnO 2 S 31Charge-carrier engineering of staggered-gap p-CuAlO2/β-Ga2O3 bipolar heterojunction for self-powered photodetector with exceptional linear dynamic range and stability42Insights into the electronic structure of tin( ii ) pyrochlore oxides with 5s 2 lone pair states as transparent p-type oxide semiconductors2Tuning optical and electrical characteristics through Cu doping in spray pyrolysis fabricated Cr2O3 thin films13The Applicable Guideline for the Three Criteria in Identifying p/n-Type Characteristics16Hydrogen passivation of acceptor defects in delafossite CuMO2 (M = Al, Ga, In): Insights for enhanced p-type conductivity5Critical Review of Cu‐Based Hole Transport Materials for Perovskite Solar Cells: From Theoretical Insights to Experimental Validation30On the charge transport models in high intrinsic defect doped transparent and conducting p-type Cu–Cr–O delafossite thin films7First-principles understanding of hole mobility and intrinsic transport mechanisms in Sn( ii ) oxides0Electronic band structure of cuprous delafossite Cu M O 2 ( M = Al , Ga, In): A challenging case for numerically accurate G W calculations3Spin entropy enhancement and valence band convergence for augmenting thermoelectric performance of Mg-N co-doped CuCrO2 thin films4Observation of gapless collective charge fluctuations in an Anderson insulating state0DFT exploration of p-type conductivity and fully visible light transparency in chalcopyrite AgMCh 2 (M = Al and Ga; Ch = S, Se, and Te)4Vibrational signatures of hydrogen defects in delafossite CuMO2 (M = Al, Ga, In): Hybrid density-functional calculations0Fermi level pinning effect investigation on delafossite CuGaO2/β-Ga2O3 heterojunction: application in UV-photodetectors1CuAlO2-Based Memristor with Device-Aware Temporal Learning for Neuromorphic Applications0

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  1. Defect physics of BaCuChF ( Ch=S , Se, Te) p -type transparent conductors

    Physical Review B · 2010-11-16

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  2. Understanding the p-type defect chemistry of CuCrO2

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    David O. Scanlon, Graeme W. Watson

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  3. Comparison of the defective pyrochlore and ilmenite polymorphs of AgSb O3 using GGA and hybrid DFT

    Physical Review B · 2011-01-24

    Jeremy P. Allen, M. Kristin Nilsson, David O. Scanlon, Graeme W. Watson

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  4. Limits to doping in oxides

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  5. Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

    Physics Letters A · 2011-03-07

    Qi‐Jun Liu, Zheng‐Tang Liu, Qianqian Gao, Liping Feng, Hao Tian, Feng Yan, Wei Dong Zeng

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  6. Optical properties of p-type CuAlO2 thin film grown by rf magnetron sputtering

    Applied Surface Science · 2011-04-14

    Min Fang, Haiping He, Bin Lu, Wei‐Guang Zhang, Binghui Zhao, Zhizhen Ye, Jingyun Huang

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  7. Uncovering the Complex Behavior of Hydrogen in Cu2O

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    David O. Scanlon, Graeme W. Watson

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  8. Nature of the band gap of Tl2O3

    Physical Review B · 2011-06-09

    Aoife B. Kehoe, David O. Scanlon, Graeme W. Watson

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  9. Band structure calculations of CuAlO 2 , CuGaO 2 , CuInO 2 , and CuCrO 2 by screened exchange

    Physical Review B · 2011-07-26

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

    Journal of Physics Condensed Matter · 2011-08-03

    Kate G. Godinho, Benjamin J. Morgan, Jeremy P. Allen, David O. Scanlon, Graeme W. Watson

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

    Journal of the American Chemical Society · 2011-08-19

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  12. Electronic structures of silver oxides

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  13. Advances in understanding of transparent conducting oxides

    Thin Solid Films · 2011-11-01

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  14. On the possibility of p-type SnO2

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    David O. Scanlon, Graeme W. Watson

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  15. Energy band engineering and controlled p-type conductivity of CuAlO2 thin films by nonisovalent Cu-O alloying

    Applied Physics Letters · 2012-02-06

    Zhiqiang Yao, B. He, L. Zhang, C. Q. Zhuang, Tsz‐Wai Ng, Suilin Liu, M. Vogel, Aditya Kumar, Wenjun Zhang, Shuit‐Tong Lee, Shuit‐Tong Lee, Xiangqian Jiang

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

    The Journal of Physical Chemistry C · 2012-03-08

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  17. Local structures and roles of Fe3+ and Cr3+ in p‐type semiconductor CuAlO2

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  18. Transparent Conducting Oxides—An Up-To-Date Overview

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  19. Bandgap engineering of ZnSnP2 for high-efficiency solar cells

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  20. Electronic properties of bivalent cations (Be, Mg and Ca) substitution for Al in delafossite CuAlO2 semiconductor by first-principles calculations

    Journal of Alloys and Compounds · 2012-11-29

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  21. Computational testing of trivalent dopants in CeO 2 for improved high-κ dielectric behaviour

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  22. Strong optical absorption in CuTaN2 nitride delafossite

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    Minghui Yang, Andriy Zakutayev, Julien Vidal, Xiuwen Zhang, David S. Ginley, Francis J. DiSalvo

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  23. Understanding the defect chemistry of tin monoxide

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  24. Characterization of transparent conductive delafossite-CuCr1−xO2 films

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  25. Energy Generation: Solar Energy

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  26. Defect engineering of BaSnO 3 for high-performance transparent conducting oxide applications

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

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  28. Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory

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  29. The crystal structure of p-type transparent conductive oxide CuBO2

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  30. Tuning the formation of p-type defects by peroxidation of CuAlO2 films

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

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  34. The luminescent properties of CuAlO 2

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  37. Theoretical insights into structural–electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces

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  38. Behaviour of hydrogen in wide band gap oxides

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  39. Effects of chalcogen substitution on electronic properties and chemical bondings of delafossite CuAlO2

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  40. Thermoelectric and optical properties of CuAlO2 synthesized by direct microwave heating

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  41. How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

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  42. Sputtered metal oxide broken gap junctions for tandem solar cells

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  43. Strong temperature-dependent crystallization, phase transition, optical and electrical characteristics of p-type CuAlO 2 thin films

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  44. In-Depth Understanding of the Relation between CuAlO2 Particle Size and Morphology for Ozone Gas Sensor Detection at a Nanoscale Level

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  45. Structural and electronic properties of transparent conducting delafossite: a comparison between the AgBO 2 and CuBO 2 families (B = Al, Ga, In and Sc, Y)

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  46. Electrohydrodynamic Processing of p‐Type Transparent Conducting Oxides

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  47. Electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO2

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  48. A novel organic pollutants gas sensing material p-type CuAlO 2 microsphere constituted of nanoparticles for environmental remediation

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  49. The role of annealing conditions on the low temperature photoluminescence properties of CuAlO2

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  50. Interfacial Effects in ε-LixVOPO4 and Evolution of the Electronic Structure

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