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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2021

The effects of substitutional doping on Cu vacancy formation in Cu 2 O(111): a density functional theory study

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The effects of substitutional doping on Cu vacancy formation in Cu 2 O(111): a density functional theory studyOriginalUnderstanding the role of Cl doping in the oxygen evolution reaction on cuprous oxide by DFT9Influence of interfacial structure on bonding strength and thermoelectric transport properties of Cu6Sn5/Cu interface25O- and OH-induced dopant segregation in single atom alloy surfaces: A combined density functional theory and machine learning study14Insight into the improvement of service performance of Sn/Cu solder joint by Pt doping in Cu6Sn5 interfacial intermetallic compound9Solution-processed tungsten oxide with Ta 5+ doping enhances the hole selective transport for crystalline silicon solar cells7Investigation of Pyridine as a Cocatalyst for the CO 2 Reduction Reaction on the Cu 2 O Cathode Surface17Assessing the stability of binary copper oxide photocathodes and augmenting CuO water reduction performance: Comprehensive experimental and theoretical study13Determinants of regioselectivity of heterostructures in cation exchange reactions9Vacancy defect regulation in Copper(I) thiocyanate hole selective layer for efficient and stable crystalline silicon solar cells1High crystal quality and purity Cu 2 O by consecutive in situ annealing and thermal oxidation of Cu under H 2 and O 2 at elevated temperatures3Cu vacancy and Sn doping effects on electronic and optical properties of cuprous oxide: Insights from DFT+U calculations8DFT-Driven Approaches to Optimizing Small Bandgap Doping Structures: A Brief Review5Photoassisted Chemical Transformation of Cu 2 O Nanooctahedra into Cu 2 S Quantum-Dot Superstructures: Structural and Photoelectrochemical Properties2Breaking the linear scaling relationship in CO2 reduction by p-block doping at Au(332) surface3Synthesis and modification of zinc oxide/copper oxide for photocatalytic degradation of organic compounds and photoproduction of hydrogen peroxide: a review0

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  1. Understanding the role of Cl doping in the oxygen evolution reaction on cuprous oxide by DFT

    Physical Chemistry Chemical Physics · 2022-01-01

    Haihang Chen, Yongfei Ji, Ting Fan

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  2. Influence of interfacial structure on bonding strength and thermoelectric transport properties of Cu6Sn5/Cu interface

    Surfaces and Interfaces · 2022-05-10

    Zhihang Zhang, Qiuguo Yang, Jihua Huang, Shuhai Chen, Zheng Ye, Jian Ying Yang

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  3. O- and OH-induced dopant segregation in single atom alloy surfaces: A combined density functional theory and machine learning study

    Computational Materials Science · 2023-11-07

    Anne Nicole P Hipolito, Marianne A. Palmero, Viejay Z. Ordillo, Kōji Shimizu, Darwin Barayang Putungan, Alexandra B. Santos-Putungan, Joey Duran Ocon, Satoshi Watanabe, Karl Ezra Pilario, Allan Abraham B. Padama

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  4. Insight into the improvement of service performance of Sn/Cu solder joint by Pt doping in Cu6Sn5 interfacial intermetallic compound

    Materials Today Communications · 2023-11-17

    Zhihang Zhang, Hongxi Dou, Yajia Liu, Jihua Huang, Shuhai Chen, Zheng Ye, Jian Ying Yang

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  5. Solution-processed tungsten oxide with Ta 5+ doping enhances the hole selective transport for crystalline silicon solar cells

    Journal of Materials Chemistry C · 2024-01-01

    Dan Liu, Penghui Ren, Di Zhao, Songyu Li, Jianqiao Wang, Hang Zhou, Wei Liu, Yuheng Zeng, Xuegong Yu, Peng Wang, Can Cui

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  6. Investigation of Pyridine as a Cocatalyst for the CO 2 Reduction Reaction on the Cu 2 O Cathode Surface

    ACS Catalysis · 2024-06-10

    Linhan Xu, Shenzhen Xu

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  7. Assessing the stability of binary copper oxide photocathodes and augmenting CuO water reduction performance: Comprehensive experimental and theoretical study

    Chemical Engineering Journal · 2024-09-13

    A. Soundarya Mary, C. Murugan, C. Murugan, K. Karthick, P. Murugan, Alagarsamy Pandikumar

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  8. Determinants of regioselectivity of heterostructures in cation exchange reactions

    Chemical Science · 2024-12-12

    Xuelian Qu, Huisheng Zhang, Tianyi Gao, Fei Zhang, Ying Zhang, Ding‐Jiang Xue, Yang Liu

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  9. Vacancy defect regulation in Copper(I) thiocyanate hole selective layer for efficient and stable crystalline silicon solar cells

    Materials Today Energy · 2024-12-22

    Songyu Li, Penghui Ren, Di Zhao, Dan Liu, Jianqiao Wang, Jianqiao Wang, Hang Zhou, Wei Liu, Yuheng Zeng, Xuegong Yu, Can Cui, Peng Wang

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  10. High crystal quality and purity Cu 2 O by consecutive in situ annealing and thermal oxidation of Cu under H 2 and O 2 at elevated temperatures

    CrystEngComm · 2025-01-01

    Matthew Zervos, Ioannis Paschos, Pavlos G. Savvidis, Nikoletta Florini, Konstantinos Koutsokostas, Ph. Komninou, Nektarios N. Lathiotakis, Petros Levendis, Sarantos Marinakis

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  11. Cu vacancy and Sn doping effects on electronic and optical properties of cuprous oxide: Insights from DFT+U calculations

    Computational Materials Science · 2025-01-21

    K. Nithish Sriram, A. Basherrudin Mahmud Ahmed

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  12. DFT-Driven Approaches to Optimizing Small Bandgap Doping Structures: A Brief Review

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-03-19

    Afaf Ghais Abadi, Mohammed Saif AlSaidi, Wedad Khamis Al-Shibli

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  13. Photoassisted Chemical Transformation of Cu 2 O Nanooctahedra into Cu 2 S Quantum-Dot Superstructures: Structural and Photoelectrochemical Properties

    ACS Materials Au · 2025-08-13

    Dávid Kovács, György Zoltán Radnóczi, Zsolt E. Horváth, Krisztina Frey, Attila Sulyok, Zsolt Fogarassy, József Sándor Pap, András Deák, Dániel Zámbó

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  14. Breaking the linear scaling relationship in CO2 reduction by p-block doping at Au(332) surface

    Catalysis Today · 2025-10-14

    Hanna Jeon, Hyeonwoo Kim, Jonghun Lim, Hyeyoung Shin

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  15. Synthesis and modification of zinc oxide/copper oxide for photocatalytic degradation of organic compounds and photoproduction of hydrogen peroxide: a review

    Chemical Papers · 2026-06-29

    Le Minh Huong, Nguyen Hung Vu, Nguyen Minh Dat, Nguyen Thanh Hoai Nam, Nguyen Huu Hieu

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