Ab Initio Modeling of CuGa 1−x In x S 2, CuGaS 2(1−x) Se 2x and Ag 1−x Cu x GaS 2 Chalcopyrite Solid Solutions for Photovoltaic Applications

Jurij Grechenkov, Aleksejs Gopejenko, Dmitry Bocharov, Inta Isakoviča, Anatoli I. Popov, Mikhail G. Brik and Sergei Piskunov ()
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Jurij Grechenkov: Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
Aleksejs Gopejenko: Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
Dmitry Bocharov: Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
Inta Isakoviča: Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
Anatoli I. Popov: Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
Mikhail G. Brik: Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
Sergei Piskunov: Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia

Energies, 2023, vol. 16, issue 12, 1-14

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 CuGaS 2 , AgGaS 2 , and CuGaSe 2 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.

Keywords: chalcopyrites; solid solutions; density functional theory; ab initio calculation; photovoltaics (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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