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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2016

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO 2 using GGA and B3LYP functionals

Qi‐Jun Liu, Zhen Jiao, Fusheng Liu, Zheng‐Tang Liu

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Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO 2 using GGA and B3LYP functionalsOriginalA scheme of simultaneous cationic–anionic substitution in CuCrO 2 for transparent and superior p -type transport21Stability and electronic properties of CuAlO2 ( 11 2 − 0 ) surfaces13En route to the conductivity bottleneck in p-type CuCr1-xMxO2-ySy (M = Li, Mg)1A First Principles Study on the Electronic, Optical and Hole Effective Mass Properties of Mg-Doped CuAlO2 and AgAlO25Realizing Shallow Acceptor Levels in Delafossite CuAlO2 () Surfaces by Chalcogen Doping2Structural stability and electronic properties of XTO2 (X= Cu, Ag; T=Al, Cr): An ab initio study including X vacancies and Mg doping19First-principles study of electronic and optical properties of sulfur doped tin monoxide: A potential applicant for optoelectronic devices13Electronic and Dielectric Properties of MoV-Oxide (M1 Phase) under Alkane Oxidation Conditions28Effects of vacancies and p-doping on the optoelectronic properties of Cu- and Ag-based transparent conducting oxides9Electronic structures, effective masses and optical properties of B6Ch (Ch=O, S, Se, Te) based on DFT study3Doping effects on the antibonding states and carriers of two-dimensional PC 65Doping-dependent optoelectronic, and magnetic properties of monolayer SnS13Effects of CuAlO2 on the heterojunction interface and performance of Cu2ZnSn(S,Se)4 thin-film solar cells7Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations13Hexagonal CuAlO2 for advanced optoelectronics: Insights from first-principles structural, electronic and optical analysis1

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  1. A scheme of simultaneous cationic–anionic substitution in CuCrO 2 for transparent and superior p -type transport

    Journal of Physics D Applied Physics · 2016-06-15

    Prasanta Mandal, Nilesh Mazumder, Subhajit Saha, Uttam Kumar Ghorai, Rajarshi Roy, G. C. Das, Kalyan Kumar Chattopadhyay

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  2. Stability and electronic properties of CuAlO2 ( 11 2 − 0 ) surfaces

    Current Applied Physics · 2016-11-25

    Cheng‐Lu Jiang, Qi‐Jun Liu, Fusheng Liu, Zheng‐Tang Liu

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  3. En route to the conductivity bottleneck in p-type CuCr1-xMxO2-ySy (M = Li, Mg)

    AIP conference proceedings · 2017-01-01

    P. Mandal, Nilesh Mazumder, Abu Jahid Akhtar, Rajarshi Roy, Kalyan Kumar Chattopadhyay

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  4. A First Principles Study on the Electronic, Optical and Hole Effective Mass Properties of Mg-Doped CuAlO2 and AgAlO2

    MRS Advances · 2018-07-24

    James Shook, Pablo D. Borges, L. M. R. Scolfaro

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  5. Realizing Shallow Acceptor Levels in Delafossite CuAlO2 () Surfaces by Chalcogen Doping

    physica status solidi (RRL) - Rapid Research Letters · 2018-09-04

    Han Qin, Wei Dong Zeng, Cheng‐Lu Jiang, Mi Zhong, Fusheng Liu, Bin Tang, Qi‐Jun Liu

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  6. Structural stability and electronic properties of XTO2 (X= Cu, Ag; T=Al, Cr): An ab initio study including X vacancies and Mg doping

    Solid State Sciences · 2018-12-13

    James Shook, L. M. R. Scolfaro, Pablo D. Borges, Wilhelmus J. Geerts

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  7. First-principles study of electronic and optical properties of sulfur doped tin monoxide: A potential applicant for optoelectronic devices

    Ceramics International · 2019-01-08

    Zeeshan Tariq, Faheem K. Butt, Sajid Ur Rehman, Bakhtiar Ul Haq, F. Aleem, Chuanbo Li

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  8. Electronic and Dielectric Properties of MoV-Oxide (M1 Phase) under Alkane Oxidation Conditions

    The Journal of Physical Chemistry C · 2019-04-29

    Anna Maria Wernbacher, Pierre Kube, Michael Hävecker, Robert Schlögl, Annette Trunschke

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  9. Effects of vacancies and p-doping on the optoelectronic properties of Cu- and Ag-based transparent conducting oxides

    Journal of Applied Physics · 2019-08-16

    James Shook, Pablo D. Borges, L. M. R. Scolfaro, Wilhelmus J. Geerts

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  10. Electronic structures, effective masses and optical properties of B6Ch (Ch=O, S, Se, Te) based on DFT study

    Solid State Communications · 2021-06-21

    Rui-Bing Luo, Wei Dong Zeng, Bin Tang, Mi Zhong, Qi‐Jun Liu

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  11. Doping effects on the antibonding states and carriers of two-dimensional PC 6

    Physical Chemistry Chemical Physics · 2022-01-01

    Mi Zhong, Wei Dong Zeng, Han Qin, Sheng‐Hai Zhu, Xing-Han Li, Fusheng Liu, Bin Tang, Qi‐Jun Liu

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  12. Doping-dependent optoelectronic, and magnetic properties of monolayer SnS

    Materials Science in Semiconductor Processing · 2022-08-24

    Mazia Asghar, Hamid Ullah, Muhammad Waqas Iqbal, Young‐Han Shin

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  13. Effects of CuAlO2 on the heterojunction interface and performance of Cu2ZnSn(S,Se)4 thin-film solar cells

    Solar Energy Materials and Solar Cells · 2023-05-21

    Junjie Ma, Yanping Song, Huanhuan Sun, Boyang Han, Dan Chi, Yuan Wang, Ting Wang, Xiuqing Meng, Shihua Huang, Bin Yao

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  14. Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

    Physica Scripta · 2023-08-25

    Rati Ray Banik, Swarup Ghosh, Joydeep Chowdhury

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  15. Hexagonal CuAlO2 for advanced optoelectronics: Insights from first-principles structural, electronic and optical analysis

    International Journal of Modern Physics B · 2025-12-08

    Vusala Nabi Jafarova, A. A. Hadiyeva, F. A. Bayramova, R. S. Rehimov, S.J. Montiel-Perales, F. Caballero‐Briones

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