TY  - JOUR
AU  - Grechenkov, Jurij
AU  - Gopejenko, Aleksejs
AU  - Bocharov, Dmitry
AU  - Isakoviča, Inta
AU  - Popov, Anatoli I.
AU  - Brik, Mikhail G.
AU  - Piskunov, Sergei.
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11225
AB  - 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.
T2  - Energies
T1  - Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
VL  - 16
IS  - 12
SP  - 4823
DO  - 10.3390/en16124823
ER  - 

@article{
author = "Grechenkov, Jurij and Gopejenko, Aleksejs and Bocharov, Dmitry and Isakoviča, Inta and Popov, Anatoli I. and Brik, Mikhail G. and Piskunov, Sergei.",
year = "2023",
abstract = "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.",
journal = "Energies",
title = "Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications",
volume = "16",
number = "12",
pages = "4823",
doi = "10.3390/en16124823"
}

Grechenkov, J., Gopejenko, A., Bocharov, D., Isakoviča, I., Popov, A. I., Brik, M. G.,& Piskunov, Sergei.. (2023). Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications. in Energies, 16(12), 4823.
https://doi.org/10.3390/en16124823

Grechenkov J, Gopejenko A, Bocharov D, Isakoviča I, Popov AI, Brik MG, Piskunov S. Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications. in Energies. 2023;16(12):4823.
doi:10.3390/en16124823 .

Grechenkov, Jurij, Gopejenko, Aleksejs, Bocharov, Dmitry, Isakoviča, Inta, Popov, Anatoli I., Brik, Mikhail G., Piskunov, Sergei., "Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications" in Energies, 16, no. 12 (2023):4823,
https://doi.org/10.3390/en16124823 . .