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

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dc.contributor.author Grechenkov, Jurij
dc.contributor.author Gopejenko, Aleksejs
dc.contributor.author Bocharov, Dmitry
dc.contributor.author Isakoviˇca, Inta
dc.contributor.author Popov, Anatoli I.
dc.contributor.author Brik, Mikhail G.
dc.contributor.author Piskunov, Sergei
dc.date.accessioned 2024-12-05T11:30:32Z
dc.date.available 2024-12-05T11:30:32Z
dc.date.issued 2023
dc.identifier.citation Grechenkov, J.; Gopejenko, A.; Bocharov, D.; Isakoviˇca, I.; Popov, A.I.; Brik, M.G.; Piskunov, S. Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications. Energies 2023, 16, 4823. https://doi.org/ 10.3390/en16124823 ru
dc.identifier.issn 1996-1073
dc.identifier.other doi.org/ 10.3390/en16124823
dc.identifier.uri http://rep.enu.kz/handle/enu/19904
dc.description.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. ru
dc.language.iso en ru
dc.publisher Energies ru
dc.relation.ispartofseries 16, 4823;
dc.subject chalcopyrites ru
dc.subject solid solutions ru
dc.subject density functional theory ru
dc.subject ab initio calculation ru
dc.subject photovoltaics ru
dc.title Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications ru
dc.type Article ru


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