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RESEARCH PAPER · Journal of Materials Chemistry · 2009

Understanding conductivity in SrCu 2 O 2 : stability, geometry and electronic structure of intrinsic defects from first principles

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

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Understanding conductivity in SrCu 2 O 2 : stability, geometry and electronic structure of intrinsic defects from first principlesOriginalANNEALING EFFECTS ON SURFACE MORPHOLOGY, THICKNESS AND CHEMICAL PHASES OF Sr-Cu-O THIN FILM DEPOSITED BY MOCVD1Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels67Comparison of the defective pyrochlore and ilmenite polymorphs of AgSb O3 using GGA and hybrid DFT24Thermodynamic stability and growth kinetics of epitaxial SrTiO 3 on silicon24First-principles study of Be doped CuAlS2 for p-type transparent conductive materials16Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)38On the possibility of p-type SnO2180First-principles study of γ-CuI for p-type transparent conducting materials68Lithium intercalation into TiO 2 (B): A comparison of LDA, GGA, and GGA+ U density functional calculations64Vibrational properties of SrCu2O2 studied via Density Functional Theory calculations and compared to Raman and infrared spectroscopy measurements8Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory81Understanding the defect chemistry of tin monoxide89Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory156Band offsets, Schottky barrier heights, and their effects on electronic devices242The electronic structure of silver orthophosphate: experiment and theory26Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe67First-principles prediction of a promising p-type transparent conductive material CsGeCl319Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials11A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide14Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite14Understanding the high p-type conductivity in Cu-excess CuAlS2: A first-principles study9Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO 317Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6626P -type transparent conducting oxides412Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors97Computational and Experimental Study of Ta2O5 Thin Films48Chemical Vapor Deposition Synthesis and Optical Properties of Nb 2 O 5 Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps74DFT+U study of the structures and properties of the actinide dioxides120Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH3NH3GeI3 for Photovoltaic Applications31Stable Ordered Phases of Cuprous Iodide with Complexes of Copper Vacancies22Transparent and Conductive Molybdenum-Doped ZnO Thin Films via Chemical Vapor Deposition48n-Type conducting P doped ZnO thin films via chemical vapor deposition32Vacancy-Ordered Double Perovskites1Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?33Latest directions in p-type transparent conductor design88Recent Advances in Processing and Applications of Heterobimetallic Oxide Thin Films by Aerosol‐Assisted Chemical Vapor Deposition59Transparent and conducting boron doped ZnO thin films grown by aerosol assisted chemical vapor deposition14Modulation of the Bi 3+ 6s 2 Lone Pair State in Perovskites for High‐Mobility p‐Type Oxide Semiconductors58Electronic Structure of Transparent Amorphous Oxide Semiconductors0First-Principles Calculations on Narrow-Band Gap d10 Metal Oxides for Photocatalytic H2 Production: Role of Unusual In2+ Cations in Band Engineering13Limits 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 24Critical Review of Cu‐Based Hole Transport Materials for Perovskite Solar Cells: From Theoretical Insights to Experimental Validation30Grey SrCu2O2 with vacancy and pore structure: Dual organic degradation properties and first-principles calculations3

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  1. ANNEALING EFFECTS ON SURFACE MORPHOLOGY, THICKNESS AND CHEMICAL PHASES OF Sr-Cu-O THIN FILM DEPOSITED BY MOCVD

    Unknown journal · 2010-01-01

    Afzal Khan, Carmen Jiménez, Jean‐Luc Deschanvres

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

    Physical Chemistry Chemical Physics · 2011-01-01

    David O. Scanlon, Graeme W. Watson

    Read original paper ↗ ·

  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

    Read original paper ↗ ·

  4. Thermodynamic stability and growth kinetics of epitaxial SrTiO 3 on silicon

    Physical Review B · 2011-04-25

    Alexie M. Kolpak, Sohrab Ismail‐Beigi

    Read original paper ↗ ·

  5. 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

    Read original paper ↗ ·

  6. 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

    Read original paper ↗ ·

  7. On the possibility of p-type SnO2

    Journal of Materials Chemistry · 2012-01-01

    David O. Scanlon, Graeme W. Watson

    Read original paper ↗ ·

  8. 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

    Read original paper ↗ ·

  9. Lithium intercalation into TiO 2 (B): A comparison of LDA, GGA, and GGA+ U density functional calculations

    Physical Review B · 2012-07-27

    Benjamin J. Morgan, Paul Anthony Madden

    Read original paper ↗ ·

  10. Vibrational properties of SrCu2O2 studied via Density Functional Theory calculations and compared to Raman and infrared spectroscopy measurements

    Thin Solid Films · 2012-11-16

    Jacky Even, Laurent Pédesseau, Olivier Durand, M. Modreanu, G. Huyberechts, Bernard Servet, Odette Chaix‐Pluchery

    Read original paper ↗ ·

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

    Physical Chemistry Chemical Physics · 2013-01-01

    Aoife B. Kehoe, Douglas J. Temple, Graeme W. Watson, David O. Scanlon

    Read original paper ↗ ·

  12. Understanding the defect chemistry of tin monoxide

    Journal of Materials Chemistry C · 2013-01-01

    Jeremy P. Allen, David O. Scanlon, Louis F. J. Piper, Graeme W. Watson

    Read original paper ↗ ·

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

    Chemistry of Materials · 2013-07-05

    Nicholas F. Quackenbush, Jeremy P. Allen, David O. Scanlon, Shawn Sallis, Joshua Hewlett, Abhishek S. Nandur, Bo Chen, Kevin E. Smith, Conan R. Weiland, Daniel A. Fischer, JOSEPH C. WOICIK, Bruce E. White, Graeme W. Watson, Louis F. J. Piper

    Read original paper ↗ ·

  14. Band offsets, Schottky barrier heights, and their effects on electronic devices

    Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 2013-08-27

    John Robertson

    Read original paper ↗ ·

  15. The electronic structure of silver orthophosphate: experiment and theory

    Journal of Materials Chemistry A · 2013-11-22

    Juhan Matthias Kahk, D. L. Sheridan, Aoife B. Kehoe, David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, David J. Payne

    Read original paper ↗ ·

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

    Journal of Materials Chemistry C · 2014-01-01

    David O. Scanlon, John Buckeridge, C. Richard A. Catlow, Graeme W. Watson

    Read original paper ↗ ·

  17. First-principles prediction of a promising p-type transparent conductive material CsGeCl3

    Applied Physics Express · 2014-03-13

    Dan Ding Huang, Yu‐Jun Zhao, Zhiping Ju, Li‐Yong Gan, Xin-Man Chen, Changsheng Li, Chunmei Yao, Jin Min Guo

    Read original paper ↗ ·

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

    Physical Review B · 2014-11-11

    Hongliang Shi, Bayrammurad Saparov, David Joseph Singh, Athena S. Sefat, Mao‐Hua Du

    Read original paper ↗ ·

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

    Journal of Applied Physics · 2015-09-09

    Patrick J. M. Isherwood, Keith T. Butler, Aron Walsh, John M. Walls

    Read original paper ↗ ·

  20. 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 · 2015-11-07

    David O. Scanlon, Aron Walsh

    Read original paper ↗ ·

  21. Understanding the high p-type conductivity in Cu-excess CuAlS2: A first-principles study

    Applied Physics Express · 2016-02-22

    Dan Ding Huang, Yu‐Jun Zhao, Wenjuan Tang, Xianqing Liang, Wenzheng Zhou, Changsheng Li, Chunmei Yao, Jin Min Guo

    Read original paper ↗ ·

  22. Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO 3

    Physical review. B./Physical review. B · 2016-04-14

    John Buckeridge, Felicity H. Taylor, C. Richard A. Catlow

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

    Journal of the American Chemical Society · 2016-06-10

    Annalise E. Maughan, Alex M. Ganose, Mitchell M. Bordelon, Elisa M. Miller, David O. Scanlon, James Richmond Neilson

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  24. P -type transparent conducting oxides

    Journal of Physics Condensed Matter · 2016-07-27

    Kelvin H. L. Zhang, Kai Xi, Mark G. Blamire, R.G. Egdell

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  25. Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors

    Chemistry of Materials · 2016-10-14

    Benjamin A. D. Williamson, John Buckeridge, Jennilee Brown, Simon Ansbro, Robert G. Palgrave, David O. Scanlon

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  26. Computational and Experimental Study of Ta2O5 Thin Films

    The Journal of Physical Chemistry C · 2016-12-17

    Sanjayan Sathasivam, Benjamin A. D. Williamson, Andreas Kafizas, Shaeel Ahmed Al-Thabaiti, Abdullah Yousif Obaid, Sulaiman Nassir Basahel, David O. Scanlon, Claire J. Carmalt, Ivan Paul Parkin

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  27. Chemical Vapor Deposition Synthesis and Optical Properties of Nb 2 O 5 Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps

    ACS Applied Materials & Interfaces · 2017-05-11

    Sanjayan Sathasivam, Benjamin A. D. Williamson, Shaeel Ahmed Al-Thabaiti, Abdullah Yousif Obaid, Sulaiman Nassir Basahel, Mohamed Mokhtar, David O. Scanlon, Claire J. Carmalt, Ivan Paul Parkin

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  28. DFT+U study of the structures and properties of the actinide dioxides

    Journal of Nuclear Materials · 2017-05-23

    James T. Pegg, Xavier Aparicio‐Anglès, Mark Timothy Storr, Nora Henriette de Leeuw

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  29. Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH3NH3GeI3 for Photovoltaic Applications

    ACS Omega · 2019-03-21

    Deivasigamani Umadevi, Graeme W. Watson

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  30. Stable Ordered Phases of Cuprous Iodide with Complexes of Copper Vacancies

    Chemistry of Materials · 2019-09-05

    Stefan Jaschik, Mário R. G. Marques, Mário R. G. Marques, Michael F. Seifert, Claudia Rödl, Silvana Botti, Miguel A. L. Marques, Miguel A. L. Marques

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  31. Transparent and Conductive Molybdenum-Doped ZnO Thin Films via Chemical Vapor Deposition

    ACS Applied Electronic Materials · 2019-12-18

    Donglei Zhao, Sanjayan Sathasivam, Jianwei Li, Claire J. Carmalt

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  32. n-Type conducting P doped ZnO thin films via chemical vapor deposition

    RSC Advances · 2020-01-01

    Donglei Zhao, Jianwei Li, Sanjayan Sathasivam, Claire J. Carmalt

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  33. Vacancy-Ordered Double Perovskites

    Springer theses · 2020-01-01

    Alex M. Ganose

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  34. Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?

    Matter · 2020-06-23

    Benjamin A. D. Williamson, Gregory J. Limburn, Graeme W. Watson, Geoffrey Hyett, David O. Scanlon

    Read original paper ↗ ·

  35. Latest directions in p-type transparent conductor design

    Journal of Materials Chemistry C · 2021-01-01

    Joe Willis, David O. Scanlon

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  36. Recent Advances in Processing and Applications of Heterobimetallic Oxide Thin Films by Aerosol‐Assisted Chemical Vapor Deposition

    The Chemical Record · 2021-12-03

    Muhammad Ali Ehsan, Syed Shaheen Shah, Shaik Inayath Basha, Abbas Saeed Hakeem, Md. Abdul Aziz

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  37. Transparent and conducting boron doped ZnO thin films grown by aerosol assisted chemical vapor deposition

    RSC Advances · 2022-01-01

    Donglei Zhao, Sanjayan Sathasivam, Mingyue Wang, Claire J. Carmalt

    Read original paper ↗ ·

  38. Modulation of the Bi 3+ 6s 2 Lone Pair State in Perovskites for High‐Mobility p‐Type Oxide Semiconductors

    Advanced Science · 2022-01-07

    Jueli Shi, Ethan A. Rubinstein, Weiwei Li, Jiaye Zhang, Ye Yang, Tien‐Lin Lee, Changdong Qin, Pengfei Yan, Judith L. MacManus‐Driscoll, David O. Scanlon, Kelvin H. L. Zhang

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  39. Electronic Structure of Transparent Amorphous Oxide Semiconductors

    Unknown journal · 2022-05-20

    John Robertson, Zhaofu Zhang

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  40. First-Principles Calculations on Narrow-Band Gap d10 Metal Oxides for Photocatalytic H2 Production: Role of Unusual In2+ Cations in Band Engineering

    Inorganic Chemistry · 2023-03-28

    Rong Wang, Shiyu Lu, Pengfei Jiang, Guangxiang Lu, Han Zhang, Bi Jia, Yongjiang Di, Yilong Ma, Xiaohui Yang

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  41. Limits to Hole Mobility and Doping in Copper Iodide

    Chemistry of Materials · 2023-10-25

    Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian‐Marco Rignanese, Geoffroy Hautier, David O. Scanlon

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  42. Observation 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 2

    Journal of Materials Chemistry C · 2024-01-01

    Zahida P. Malik, Sarah Broadley, Sebastian J. C. Herkelrath, Daniel W. Newbrook, Liam Kemp, George Rutt, Zoltán A. Gál, Jack N. Blandy, Joke Hadermann, Daniel W. Davies, Robert D. Smyth, David O. Scanlon, Ruomeng Huang, Simon J. Clarke, Geoffrey Hyett

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  43. Critical Review of Cu‐Based Hole Transport Materials for Perovskite Solar Cells: From Theoretical Insights to Experimental Validation

    Advanced Materials · 2024-05-20

    Qingde Sun, Anupam Sadhu, Stener Lie, Lydia Helena Wong

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  44. Grey SrCu2O2 with vacancy and pore structure: Dual organic degradation properties and first-principles calculations

    Journal of Molecular Structure · 2024-05-30

    Tian Sang, Yan Ru Zhong, Chaohao Hu, Dianhui Wang, Tao Huang, Sheng Xiang Jiang, Hao Liu, Wenyi Wang, Ni-Ni Wei

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