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In the domain of thin-film photovoltaic (PV) system, inorganic quaternary chalcogenides, such as Cu2ZnSn(S, Se)4 and Cu2ZnSnS4, have recently drawn tremendous attention due to their uniquely favorable combination of optoelectronic properties; however, cationic disorder and defect-related band tailing hindered the device performance. Cu2SrSnS4 (CSSS) has recently been proposed as an suitable material for PV absorber layer due to its decent optoelectronic properties, earth-abundant, nontoxic elements, and smaller Stokes shifts. In this study, density functional theory (DFT) analysis is used, as developed in Wien2K code, to analyze the electronic structure of band diagram, alignment of the band, and various optical responses of CSSS. The density of states (DOS) show the semiconducting nature with a direct energy gap of 1.65 eV and elucidates the feasibility of use as a photo-absorber. The partial DOS of all the valence states are analyzed and reported. The calculated band gap value of CSSS is compared with the experimentally reported data. Also, the notable absorption within the desired spectral range renders CSSS appropriate as an absorber material for photovoltaic applications.

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First-Principle Investigations of the Chalcogenide Cu2SrSnS4 for Photovoltaic Applications

  • 会议论文

  • 发表日期：

    2025年

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  • Anima Ghosh

摘要

In the domain of thin-film photovoltaic (PV) system, inorganic quaternary chalcogenides, such as Cu2ZnSn(S, Se)4 and Cu2ZnSnS4, have recently drawn tremendous attention due to their uniquely favorable combination of optoelectronic properties; however, cationic disorder and defect-related band tailing hindered the device performance. Cu2SrSnS4 (CSSS) has recently been proposed as an suitable material for PV absorber layer due to its decent optoelectronic properties, earth-abundant, nontoxic elements, and smaller Stokes shifts. In this study, density functional theory (DFT) analysis is used, as developed in Wien2K code, to analyze the electronic structure of band diagram, alignment of the band, and various optical responses of CSSS. The density of states (DOS) show the semiconducting nature with a direct energy gap of 1.65 eV and elucidates the feasibility of use as a photo-absorber. The partial DOS of all the valence states are analyzed and reported. The calculated band gap value of CSSS is compared with the experimentally reported data. Also, the notable absorption within the desired spectral range renders CSSS appropriate as an absorber material for photovoltaic applications.