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RESEARCH PAPER · The Journal of Chemical Physics · 2010

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

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

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Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insightsOriginalConductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory131Effects of Mg substitution on the structural, optical, and electrical properties of CuAlO2 thin films36First-principles calculations of intrinsic defects in the p-type semiconductor CuAlO231Band 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 DFT24Limits to doping in oxides301Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress13Uncovering the Complex Behavior of Hydrogen in Cu2O59First-principles study of Be doped CuAlS2 for p-type transparent conductive materials16The effects of Bi alloying in Cu delafossites: A density functional theory study20The electronic structure of the CuRh1−xMgxO2 thermoelectric materials: An X-ray photoelectron spectroscopy study31Mechanisms of Cr and H incorporation in stishovite determined by single-crystal EPR spectroscopy and DFT calculations12Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)38Advances 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 alloying53First-principles study of γ-CuI for p-type transparent conducting materials68Local structures and roles of Fe3+ and Cr3+ in p‐type semiconductor CuAlO28First-principles study of nitrogen-doped CuAlO217Band gap change induced by defect complexes in Cu2ZnSnS497Correlation between p -type conductivity and electronic structure of Cr-deficient CuCr 1−x O 2 ( x = 0--0.1)13Cupric Oxide Thin Films for Photovoltaic Applications0Strong optical absorption in CuTaN2 nitride delafossite55Understanding the defect chemistry of tin monoxide89Recent advances in the use of density functional theory to design efficient solar energy-based renewable systems16Li‐Doped Cr2MnO4: A New p‐Type Transparent Conducting Oxide by Computational Materials Design71Electronic Structures of Antimony Oxides109Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory156The crystal structure of p-type transparent conductive oxide CuBO214First-principle study on O–A–O dumbbell of delafossite crystal12Solid-State Chemistry of Cuprous Delafossites: Synthesis and Stability Aspects137Electronic transition and electrical transport properties of delafossite CuCr1−xMgxO2 (0 ≤ x ≤ 12%) films prepared by the sol-gel method: A composition dependence study40Cupric Oxide-based p-type Transparent Conductors20Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe67Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study31High-throughput calculations of alloyed delafossite materials: Application to CuGa1−xFexO214The Electronic Structure and Formation Energies of Ni-doped CuAlO 2 by Density Functional Theory Calculation6Chemical and Structural Indicators for Large Redox Potentials in Fe-Based Positive Electrode Materials60Structural, elastic and electronic properties of CuYO2 from first-principles study10Theoretical insights into structural–electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces16Effects of chalcogen substitution on electronic properties and chemical bondings of delafossite CuAlO213The effect of defects and disorder on the electronic properties of ZnIr2O413Strong 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 materials11Structural and electronic properties of transparent conducting delafossite: a comparison between the AgBO 2 and CuBO 2 families (B = Al, Ga, In and Sc, Y)38The electronic structure of sulvanite structured semiconductors Cu 3 MCh 4 (M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications76Electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO25A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide14Anisotropic Anomalies of Thermoelectric Transport Properties and Electronic Structures in Layered Complex Nitrides AMN2 (A = Na, Cu; M = Ta, Nb)39Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study21Band gap and work function tailoring of SnO 2 for improved transparent conducting ability in photovoltaics246Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO 2 using GGA and B3LYP functionals15Transparent conductive CuCrO 2 thin films deposited by pulsed injection metal organic chemical vapor deposition: up-scalable process technology for an improved transparency/conductivity trade-off88Easily doped p-type, low hole effective mass, transparent oxides73Understanding the high p-type conductivity in Cu-excess CuAlS2: A first-principles study9Assessing the potential of Mg-doped Cr 2 O 3 as a novel p -type transparent conducting oxide40Photoresponse and photocapacitor properties of Au/AZO/p-Si/Al diode with AZO film prepared by pulsed laser deposition (PLD) method46A Density Functional Theory Study of Codoping Characteristics of Sulfur with Alkaline Earth in Delafossite CuAlO 2 *5Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures41Electrical and optical properties of Cu–Cr–O thin films fabricated by chemical vapour deposition32P -type transparent conducting oxides412Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors97Stability and electronic properties of CuAlO2 ( 11 2 − 0 ) surfaces13Electronic transitions of the transparent delafossite-type CuGa 1−x Cr x O 2 system: first-principles calculations and temperature-dependent spectral experiments15A first principles study of p-type defects in LaCrO 328Vacancy defects in delafossite СuАlO2: First-principles calculations1High-throughput search of ternary chalcogenides for p-type transparent electrodes80Difficulty of long-standing n-type conductivity in equilibrium and non-equilibrium γ -CuCl: A first-principles study5Thermoelectric and Transport Properties of Delafossite CuCrO2:Mg Thin Films Prepared by RF Magnetron Sputtering60Changes in structure and conduction type upon addition of Ir to ZnO thin films12Electronic band structures and excitonic properties of delafossites: A GW-BSE study32Unconventional aspects of electronic transport in delafossite oxides64Solar H 2 generation in water with a CuCrO 2 photocathode modified with an organic dye and molecular Ni catalyst75Solution-processed ternary p-type CuCrO 2 semiconductor thin films and their application in transistors60Tuning the electrical properties of the p-type transparent conducting oxide Cu1−xCr1+xO2 by controlled annealing35Effect of Ni doping on the structural, electrical, and optical properties of transparent CuCrO2 films grown using pulsed laser deposition28Etude de couches minces à base de delafossite CuCr1-xFexO2(0 ≤ x ≤ 1) dopées au Mg déposées par pulvérisation cathodique radiofréquence en vue d'optimiser leurs propriétés thermoélectriques0Enhanced carrier concentration of Fe doped delafossite CuAlO2 by double-effect: Divalent metal ions doping and excess oxygen19Developing photocathode materials for p-type dye-sensitized solar cells70Theoretical study of electronic structure, thermoelectric and thermodynamic properties of 2H-AgAlO26Transparent p-Type Semiconductors: Copper-Based Oxides and Oxychalcogenides92High-Throughput Screening Delafossite CuMO2 (M = IIIA, 3d, 4d, 5d, and RE) Optoelectronic Functional Materials Based on First-Principles Calculations44Insight into the Humidity Dependent Pseudo-n-Type Response of p-CuScO2 toward Ammonia18Towards sustainable and efficient p-type metal oxide semiconductor materials in dye-sensitised photocathodes for solar energy conversion46Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?33Review in optoelectronic properties of p-type CuCrO2 transparent conductive films54Latest directions in p-type transparent conductor design88Identification of Potential Optoelectronic Applications for Metal Thiophosphates19Study on optical properties of the F type color center in the p-CuAlO2 crystal with first principles3A member of p-type TCO family: Sn2TaxNb2-xO7 with a tunable band gap and controllable hole mobility8p‐Type Near‐Infrared Transparent Delafossite Thin Films with Ultrahigh Conductivity13Modulation of the Bi 3+ 6s 2 Lone Pair State in Perovskites for High‐Mobility p‐Type Oxide Semiconductors58A review on the p-type transparent Cu–Cr–O delafossite materials67Structure, Electronic Properties, and Defect Chemistry of Delafossite CuRhO2 Bulk and Surfaces10Heteroepitaxy of Scandium Delafossite on ZnO0Electronic structure of p-type transparent conducting oxide CuAlO214Light-enhanced electrical behavior of a Au/Al-doped ZnO/p-Si/Al heterostructure: insights from impedance and current–voltage analysis27First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO2 Surfaces1Accessing parity-forbidden d-d transitions for photocatalytic CO2 reduction driven by infrared light247Limits to Hole Mobility and Doping in Copper Iodide42Observation and enhancement through alkali metal doping of p-type conductivity in the layered oxyselenides Sr 2 ZnO 2 Cu 2 Se 2 and Ba 2 Zn 1− x O 2− x Cu 2 Se 24Enhanced electrical conduction and c-axis orientation in copper-rich Cu1+CrO2 (δ = 0-0.10) ceramics4STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF VANADIUM DOPED DELAFOSSITE CUGAO2: AN AB INITIO STUDY1Effect of Changing and Combining Trivalent Metals in the Structural and Electronic Properties of Cu-Based Crystal Delafossite Materials3Critical Review of Cu‐Based Hole Transport Materials for Perovskite Solar Cells: From Theoretical Insights to Experimental Validation30In-depth analysis of γ-CuI as an HTM for perovskite solar cells: A comprehensive DFT study of structural, elastic, mechanical, charge density, and optoelectronic properties14On the charge transport models in high intrinsic defect doped transparent and conducting p-type Cu–Cr–O delafossite thin films7Various pulse nonlinear evolution and dynamics employing CuCrO2 nanocrystals as a promising saturable absorber1First-principles understanding of hole mobility and intrinsic transport mechanisms in Sn( ii ) oxides0Spin entropy enhancement and valence band convergence for augmenting thermoelectric performance of Mg-N co-doped CuCrO2 thin films4Beyond structural and electronic benchmarks: A hybrid DFT+U and AIMD study of β-CuSCN 's mechanical properties, elastic anisotropy, charge distribution, optical response and thermal resilience for PSCs6Screening of p-type transparent conducting materials for binary heavy metal chalcogenides0A Model Based on Electronegativity and Orbital Radius for the Design of Low Hole Effective Mass P-Type TCMs0Electronic structure, optoelectronic properties and p-type conductivity of ternary metal oxides family AB2O6 (A=Sn, Pb, Bi; B=V, Nb, Ta): based on first principles15Overcoming surface energy to control Cu3N epitaxial growth0

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

    The Journal of Physical Chemistry Letters · 2010-10-21

    David O. Scanlon, Graeme W. Watson

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  2. Effects of Mg substitution on the structural, optical, and electrical properties of CuAlO2 thin films

    Journal of Alloys and Compounds · 2010-10-22

    Haifeng Jiang, Xuebin Zhu, Hechang Lei, Gang Li, Zhaorong Yang, Wenhai Song, Jianming Dai, Yuping Sun, Y.K. Fu

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  3. First-principles calculations of intrinsic defects in the p-type semiconductor CuAlO2

    Canadian Journal of Physics · 2010-12-01

    Dan Ding Huang, Yuanming Pan

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

    Physical Chemistry Chemical Physics · 2011-01-01

    David O. Scanlon, Graeme W. Watson

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  5. Understanding the p-type defect chemistry of CuCrO2

    Journal of Materials Chemistry · 2011-01-01

    David O. Scanlon, Graeme W. Watson

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  6. 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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  7. Limits to doping in oxides

    Physical Review B · 2011-02-28

    John Robertson, Stewart J. Clark

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  8. 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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  9. Uncovering the Complex Behavior of Hydrogen in Cu2O

    Physical Review Letters · 2011-05-03

    David O. Scanlon, Graeme W. Watson

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  10. First-principles study of Be doped CuAlS2 for p-type transparent conductive materials

    Journal of Applied Physics · 2011-06-01

    Dan Ding Huang, Yu‐Jun Zhao, Ren-Yu Tian, Dihu Chen, Jianjun Nie, Xinhua Cai, Chunmei Yao

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  11. The effects of Bi alloying in Cu delafossites: A density functional theory study

    Journal of Applied Physics · 2011-06-01

    Muhammad N. Huda, Yanfa Yan, Mowafak M. Al-Jassim

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  12. The electronic structure of the CuRh1−xMgxO2 thermoelectric materials: An X-ray photoelectron spectroscopy study

    Journal of Solid State Chemistry · 2011-07-23

    Tiến Khoa Lê, Delphine Flahaut, Hervé Martinez, Nathalie Andreu, D. Gonbeau, Elise Pachoud, D. Pelloquin, Antoine Maignan

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  13. Mechanisms of Cr and H incorporation in stishovite determined by single-crystal EPR spectroscopy and DFT calculations

    American Mineralogist · 2011-08-01

    Yuanming Pan, Rudolf I. Mashkovtsev, Dan Ding Huang, M. Mao, Anton F. Shatskiy

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  14. 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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  15. Advances in understanding of transparent conducting oxides

    Thin Solid Films · 2011-11-01

    John Robertson, Roland Gillen, Stewart J. Clark

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  16. On the possibility of p-type SnO2

    Journal of Materials Chemistry · 2012-01-01

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  17. 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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  18. First-principles study of γ-CuI for p-type transparent conducting materials

    Journal of Physics D Applied Physics · 2012-03-23

    Dan Ding Huang, Yu‐Jun Zhao, Li Shen, Changsheng Li, Jianjun Nie, Xinhua Cai, Chunmei Yao

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

    physica status solidi (b) · 2012-04-16

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  20. First-principles study of nitrogen-doped CuAlO2

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  21. Band gap change induced by defect complexes in Cu2ZnSnS4

    Thin Solid Films · 2012-10-25

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  22. Correlation between p -type conductivity and electronic structure of Cr-deficient CuCr 1−x O 2 ( x = 0--0.1)

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    Shashi B. Singh, Lechen Yang, Y. F. Wang, Yu‐Cheng Shao, C. W. Chiang, J. W. Chiou, Kuan-Ting Lin, S. C. Chen, Bo-Yao Wang, Cheng‐Hao Chuang, D. C. Ling, W. F. Pong, M.-H. Tsai, H. M. Tsai, Chih‐Wen Pao, Hung‐Wei Shiu, C. H. Chen, H.-J. Lin, J. F. Lee, Hiroyuki Yamane, Nobuhiro Kosugi

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  23. Cupric Oxide Thin Films for Photovoltaic Applications

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  24. Strong optical absorption in CuTaN2 nitride delafossite

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  25. Understanding the defect chemistry of tin monoxide

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  26. Recent advances in the use of density functional theory to design efficient solar energy-based renewable systems

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  27. Li‐Doped Cr2MnO4: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

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  28. Electronic Structures of Antimony Oxides

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

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

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  31. First-principle study on O–A–O dumbbell of delafossite crystal

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  32. Solid-State Chemistry of Cuprous Delafossites: Synthesis and Stability Aspects

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  33. Electronic transition and electrical transport properties of delafossite CuCr1−xMgxO2 (0 ≤ x ≤ 12%) films prepared by the sol-gel method: A composition dependence study

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  34. Cupric Oxide-based p-type Transparent Conductors

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  35. Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

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  36. Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study

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  37. High-throughput calculations of alloyed delafossite materials: Application to CuGa1−xFexO2

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  38. The Electronic Structure and Formation Energies of Ni-doped CuAlO 2 by Density Functional Theory Calculation

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

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  40. Structural, elastic and electronic properties of CuYO2 from first-principles study

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

    Vacuum · 2014-04-23

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

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  43. The effect of defects and disorder on the electronic properties of ZnIr2O4

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

    Physical Chemistry Chemical Physics · 2014-11-05

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  45. Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials

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  46. 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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  47. The electronic structure of sulvanite structured semiconductors Cu 3 MCh 4 (M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications

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

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  49. A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide

    Journal of Applied Physics · 2015-09-09

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  50. Anisotropic Anomalies of Thermoelectric Transport Properties and Electronic Structures in Layered Complex Nitrides AMN2 (A = Na, Cu; M = Ta, Nb)

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