Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications


Grechenkov J. Gopejenko A. Bocharov D. Isakoviča I. Popov A.I. Brik M.G. Piskunov S.
June 2023Multidisciplinary Digital Publishing Institute (MDPI)

Energies
2023#16Issue 12

Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab initio methods to study CuGaS2, AgGaS2, and CuGaSe2 chalcopyrites with a focus on their less studied solid solutions. We use density functional theory (DFT) to study the effects that atomic configurations have on the properties of a solid solution and we calculate the optical absorption spectra using a many-body perturbation theory. Our theoretical simulations predict that excess of In and Se in the solid solutions leads to narrowing of the band gap and to the broadening of the absorption spectra. Obtained results show promise for possible photovoltaic applications, as well as developed methodology can be used for further study of other promising chalcopyritic compounds.

ab initio calculation , chalcopyrites , density functional theory , photovoltaics , solid solutions

Text of the article Перейти на текст статьи

Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str, Riga, LV-1063, Latvia
Transport and Telecommunication Institute, Riga, LV-1019, Latvia
Department of Technical Physics, L.N. Gumilyov Eurasian National University, Nur-Sultan, 010008, Kazakhstan
Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu, 50411, Estonia
College of Sciences & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China
Faculty of Science and Technology, Jan Dlugosz University, Armii Krajowej 13/15, Czestochowa, PL-42200, Poland
Academy of Romanian Scientists, Ilfov Str. No. 3, Bucharest, 050044, Romania
Centre of Excellence for Photoconversion, Vinča Institute of Nuclear Sciences-National Institute of the Republic of Serbia, University of Belgrade, Belgrade, 11351, Serbia

Institute of Solid State Physics
Transport and Telecommunication Institute
Department of Technical Physics
Institute of Physics
College of Sciences & CQUPT-BUL Innovation Institute
Faculty of Science and Technology
Academy of Romanian Scientists
Centre of Excellence for Photoconversion

10 лет помогаем публиковать статьи Международный издатель

Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026