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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

Author

Listed:
  • 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
    Transport and Telecommunication Institute, LV-1019 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
    Department of Technical Physics, L.N. Gumilyov Eurasian National University, Nur-Sultan 010008, Kazakhstan)

  • Mikhail G. Brik

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
    Institute of Physics, University of Tartu, W. Ostwald Str. 1, 50411 Tartu, 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, PL-42200 Czestochowa, Poland)

  • Sergei Piskunov

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia)

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.

Suggested Citation

  • Jurij Grechenkov & Aleksejs Gopejenko & Dmitry Bocharov & Inta Isakoviča & Anatoli I. Popov & Mikhail G. Brik & Sergei Piskunov, 2023. "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," Energies, MDPI, vol. 16(12), pages 1-14, June.
    • Handle: RePEc:gam:jeners:v:16:y:2023:i:12:p:4823-:d:1175227
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