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RESEARCH PAPER · Physical Review B · 2011

Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu 3 VO 4 and Ag 3 VO 4 as a case study

Giancarlo Trimarchi, Haowei Peng, Jino Im, Arthur J Freeman, Veerle Cloet, Adam D. Raw, Kenneth Reinhard Poeppelmeier, Koushik Biswas, Stephan Lany, Alex Zunger

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Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu 3 VO 4 and Ag 3 VO 4 as a case studyOriginalWhither the oxide interface299Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe 2 O 384Structural, Optical, and Transport Properties of α- and β-Ag3VO435Electronic structure and defect properties of Tl 6 SeI 4 : Density functional calculations35Facile synthesis of novel α-Ag3VO4 nanostructures with enhanced photocatalytic activity53Structural phase transitions of the metal oxide perovskites SrTiO 3 , LaAlO 3 , and LaTiO 3 studied with a screened hybrid functional70Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles643Li‐Doped Cr2MnO4: A New p‐Type Transparent Conducting Oxide by Computational Materials Design71KAg11(VO4)4 as a candidate p-type transparent conducting oxide6Novel Polyanionic Topologies in Ag2VAsO6 and Ag6V2As2O131Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds113First-principles prediction of a promising p-type transparent conductive material CsGeCl319How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis165Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials11Semiconducting properties of spinel tin nitride and other IV 3 N 4 polymorphs54Optical, electronic, and photoelectrochemical properties of the p-type Cu 3−x VO 4 semiconductor93Design of Semiconducting Tetrahedral Mn1−xZnxO Alloys and Their Application to Solar Water Splitting51Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O89Semiconducting transition metal oxides286Ag2O/Ag3VO4/Ag4V2O7 heterogeneous photocatalyst prepared by a facile hydrothermal synthesis with enhanced photocatalytic performance under visible light irradiation44SILAR Growth of Ag3VO4 and Characterization for Photoelectrochemical Water Oxidation39Incomplete Peierls-like chain dimerization as a mechanism for intrinsic conductivity and optical transparency: A La-Cu-O-S phase with mixed-anion layers as a case study4New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships245Facile preparation of novel graphene oxide-modified Ag2O/Ag3VO4/AgVO3 composites with high photocatalytic activities under visible light irradiation86Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study23Pathway to oxide photovoltaics via band-structure engineering of SnO36Designing novel multilayered nanocomposites for high-performance coating materials with online strain monitoring capability10Modulation effect on the effective mass of free carriers induced by multicomponent elements in In2O3-based transparent conducting oxides2ZnxMn1–xO Solid Solutions in the Rocksalt Structure: Optical, Charge Transport, and Photoelectrochemical Properties13Design and exploration of semiconductors from first principles: A review of recent advances185Investigation of electronic and optical properties of quaternary vanadate Cu2LiVO4 by density functional calculations8Materials design and discovery: Potential for application to soiling mitigation in photovoltaic systems22Electrosynthesis and Properties of Crystalline and Phase-Pure Silver Orthovanadate12First-principle calculation of the electronic structure of α-Ag3VO4 using two different exchange correlation functionals10Indirect light absorption model for highly strained silicon infrared sensors8Recent Cases in Advanced Micro/Nanoelectronics, Microsystems and MEMS Devices and Technologies0First-principles calculations to investigate structural, electronic and optical properties of two-dimensional ZnIn2S416Tuning Interfacial Chemistry to Direct the Electrosynthesis of Metal Oxide Semiconductors20A recent developments in Ag3VO4 based photocatalysts towards environmental remediation: Properties, synthesis, strategies and applications54Delafossite NaYTe2 as a transparent conductive material with bipolar conductivity: A first-principles prediction10The Applicable Guideline for the Three Criteria in Identifying p/n-Type Characteristics17Unraveling the morphology-structure-property relationship of silver orthovanadate p-semiconductor: Experimental and theoretical investigation6Progress in Developing Highly Efficient p-type TCOs for Transparent Electronics: A Comprehensive Review43Phonon-limited mobility for electrons and holes in highly-strained silicon20A hybrid functional method for screening the p-type defects in wide gap semiconductor α-LiAlTe 25Strong compensation effects related to the empty channel in p-type transparent conductive material Cu 3 TaS 4 : a first-principles study5From p to n type-semiconductor and metallic material: one-step route using femtosecond pulsed laser to produce Ag3VO4/ AgVO3/Ag heterostructure2Water oxidation mechanisms on ferroelectric PbTi O 3 (001) surface: A density functional theory study1Screening of p-type transparent conducting materials for binary heavy metal chalcogenides0Feasibility of p-type conduction in beta rhodium alloyed gallium oxide3

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  1. Whither the oxide interface

    Nature Materials · 2012-01-24

    Jak Chakhalian, Andrew J. Millis, James M. Rondinelli

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  2. Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe 2 O 3

    Physical Review B · 2012-05-17

    Haowei Peng, Stephan Lany

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  3. Structural, Optical, and Transport Properties of α- and β-Ag3VO4

    Chemistry of Materials · 2012-08-01

    Veerle Cloet, Adam D. Raw, Kenneth Reinhard Poeppelmeier, Giancarlo Trimarchi, Haowei Peng, Jino Im, Arthur J Freeman, Nicola H. Perry, Thomas O. Mason, Andriy Zakutayev, Paul F. Ndione, David S. Ginley, John D. Perkins

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  4. Electronic structure and defect properties of Tl 6 SeI 4 : Density functional calculations

    Physical Review B · 2012-10-08

    Koushik Biswas, Mao‐Hua Du, David Joseph Singh

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  5. Facile synthesis of novel α-Ag3VO4 nanostructures with enhanced photocatalytic activity

    CrystEngComm · 2013-01-01

    Di Li, Xiaochuan Duan, Qing Qin, Hongmin Fan, Wenjun Zheng

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  6. Structural phase transitions of the metal oxide perovskites SrTiO 3 , LaAlO 3 , and LaTiO 3 studied with a screened hybrid functional

    Physical Review B · 2013-01-04

    Fedwa El‐Mellouhi, Edward N. Brothers, Melissa J. Lucero, Ireneusz W. Bulik, Gustavo E. Scuseria

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  7. Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles

    arXiv (Cornell University) · 2013-04-22

    Geoffroy Hautier, Anna Miglio, Gerbrand Ceder, Gian‐Marco Rignanese, Xavier Gonze

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

    Advanced Functional Materials · 2013-05-15

    Haowei Peng, Andriy Zakutayev, Stephan Lany, Tula R. Paudel, Mayeul d’Avezac, Paul F. Ndione, John D. Perkins, David S. Ginley, Arpun R. Nagaraja, Nicola H. Perry, Thomas O. Mason, Alex Zunger

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  9. KAg11(VO4)4 as a candidate p-type transparent conducting oxide

    The Journal of Chemical Physics · 2013-05-16

    Jino Im, Giancarlo Trimarchi, Haowei Peng, Arthur J Freeman, Veerle Cloet, Adam D. Raw, Kenneth Reinhard Poeppelmeier

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  10. Novel Polyanionic Topologies in Ag2VAsO6 and Ag6V2As2O13

    Zeitschrift für Naturforschung B · 2013-06-01

    Jürgen Nuß, Jan Čurda, Martin Jansen

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  11. 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 · 2013-09-09

    John Buckeridge, David O. Scanlon, Aron Walsh, C. Richard A. Catlow

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  12. 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

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

    Chemistry of Materials · 2014-10-01

    Geoffroy Hautier, Anna Miglio, David Waroquiers, Gian‐Marco Rignanese, Xavier Gonze

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  14. 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

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  15. Semiconducting properties of spinel tin nitride and other IV 3 N 4 polymorphs

    Journal of Materials Chemistry C · 2014-12-23

    Christopher M. Caskey, Jason A. Seabold, Vladan Stevanović, Ming Ma, Wilson A. Smith, David S. Ginley, Nathan R. Neale, Ryan M. Richards, Stephan Lany, Andriy Zakutayev

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  16. Optical, electronic, and photoelectrochemical properties of the p-type Cu 3−x VO 4 semiconductor

    Journal of Materials Chemistry A · 2015-01-01

    Prangya Parimita Sahoo, Brandon Zoellner, Paul A. Maggard

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  17. Design of Semiconducting Tetrahedral Mn1−xZnxO Alloys and Their Application to Solar Water Splitting

    Physical Review X · 2015-05-18

    Haowei Peng, Paul F. Ndione, David S. Ginley, Andriy Zakutayev, Stephan Lany

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  18. Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8

    Inorganic Chemistry · 2015-06-05

    Karl Rickert, Eric A. Pozzi, Rabi Khanal, Masatoshi Onoue, Giancarlo Trimarchi, Julia E. Medvedeva, Mark C. Hersam, Richard P. Van Duyne, Kenneth Reinhard Poeppelmeier

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  19. Semiconducting transition metal oxides

    Journal of Physics Condensed Matter · 2015-06-30

    Stephan Lany

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  20. Ag2O/Ag3VO4/Ag4V2O7 heterogeneous photocatalyst prepared by a facile hydrothermal synthesis with enhanced photocatalytic performance under visible light irradiation

    Materials Research Bulletin · 2015-08-28

    Rong Ran, Joanne Gamage McEvoy, Zisheng Zhang

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  21. SILAR Growth of Ag3VO4 and Characterization for Photoelectrochemical Water Oxidation

    The Journal of Physical Chemistry C · 2015-11-10

    William D. Chemelewski, Oluwaniyi Mabayoje, Charles Buddie Mullins

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  22. Incomplete Peierls-like chain dimerization as a mechanism for intrinsic conductivity and optical transparency: A La-Cu-O-S phase with mixed-anion layers as a case study

    Physical Review B · 2015-12-22

    Jino Im, Giancarlo Trimarchi, Kenneth Reinhard Poeppelmeier, Alex Zunger

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  23. New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

    Journal of materials research/Pratt's guide to venture capital sources · 2016-04-01

    Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Kristin Aslaug Persson

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  24. Facile preparation of novel graphene oxide-modified Ag2O/Ag3VO4/AgVO3 composites with high photocatalytic activities under visible light irradiation

    Applied Catalysis B: Environmental · 2016-05-10

    Rong Ran, Xiangchao Meng, Zisheng Zhang

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  25. Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study

    Applied Physics Letters · 2016-05-16

    Viet-Anh Ha, David Waroquiers, Gian‐Marco Rignanese, Geoffroy Hautier

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  26. Pathway to oxide photovoltaics via band-structure engineering of SnO

    APL Materials · 2016-10-01

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  27. Designing novel multilayered nanocomposites for high-performance coating materials with online strain monitoring capability

    Proceedings of the Institution of Mechanical Engineers Part L Journal of Materials Design and Applications · 2017-03-28

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  28. Modulation effect on the effective mass of free carriers induced by multicomponent elements in In2O3-based transparent conducting oxides

    Computational Materials Science · 2017-06-16

    Ying‐Bo Lu, Haozhi Yang, Yanqing Xin, Wei‐Yan Cong

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  29. ZnxMn1–xO Solid Solutions in the Rocksalt Structure: Optical, Charge Transport, and Photoelectrochemical Properties

    ACS Applied Energy Materials · 2018-02-01

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  30. Design and exploration of semiconductors from first principles: A review of recent advances

    Applied Physics Express · 2018-05-29

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  31. Investigation of electronic and optical properties of quaternary vanadate Cu2LiVO4 by density functional calculations

    Journal of Computational Electronics · 2018-11-07

    Shuai Zhao, Guangping Zheng

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  32. Materials design and discovery: Potential for application to soiling mitigation in photovoltaic systems

    Solar Energy · 2019-03-26

    Pedro Brito, Antonia Sônia A.C. Diniz, Lawrence Lee Kazmerski

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  33. Electrosynthesis and Properties of Crystalline and Phase-Pure Silver Orthovanadate

    The Journal of Physical Chemistry C · 2020-08-17

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  34. First-principle calculation of the electronic structure of α-Ag3VO4 using two different exchange correlation functionals

    Materials Chemistry and Physics · 2021-01-25

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  35. Indirect light absorption model for highly strained silicon infrared sensors

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  36. Recent Cases in Advanced Micro/Nanoelectronics, Microsystems and MEMS Devices and Technologies

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  37. First-principles calculations to investigate structural, electronic and optical properties of two-dimensional ZnIn2S4

    Applied Surface Science · 2022-09-05

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  38. Tuning Interfacial Chemistry to Direct the Electrosynthesis of Metal Oxide Semiconductors

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  39. A recent developments in Ag3VO4 based photocatalysts towards environmental remediation: Properties, synthesis, strategies and applications

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  40. Delafossite NaYTe2 as a transparent conductive material with bipolar conductivity: A first-principles prediction

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  43. Progress in Developing Highly Efficient p-type TCOs for Transparent Electronics: A Comprehensive Review

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  45. A hybrid functional method for screening the p-type defects in wide gap semiconductor α-LiAlTe 2

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  46. Strong compensation effects related to the empty channel in p-type transparent conductive material Cu 3 TaS 4 : a first-principles study

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  47. From p to n type-semiconductor and metallic material: one-step route using femtosecond pulsed laser to produce Ag3VO4/ AgVO3/Ag heterostructure

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  50. Feasibility of p-type conduction in beta rhodium alloyed gallium oxide

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