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01-02-2025

Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX3 (X = S, Se)

Authors: Naincy Pandit, Rashmi Singh, Tarun Kumar Joshi, Akash Shukla, Peeyush Kumar Kamlesh, Anusha Dubey, Tanuj Kumar, Manendra S. Chauhan, Ajay Singh Verma

Published in: Journal of Computational Electronics | Issue 1/2025

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Abstract

Metal chalcogenide perovskites have a number of benefits over lead-halide perovskites, including superior moisture resistance, light-induced degradation together with nontoxic elemental composition, higher absorption, and exceptional carrier transport properties. These materials have orthorhombic phase Pnma and are potential candidate materials to be used as absorber materials in solar cells. In this study, we propose metal chalcogenide perovskites CaZrX3 (X = S, Se) as a candidate absorber material. Therefore, the investigation of the structural, electrical, optical, thermal, and thermoelectric properties of CaZrX3, where X = S, Se, is being carried out using first principles methods. These proposed semiconducting compounds will meet the requirement for stability against volume change. These materials show a direct band gap of 1.812 eV and 1.117 eV at the Γ point. To better understand the optical transitions in the material, the real and imaginary parts of the dielectric function have been calculated. The remarkable absorption coefficient \((\alpha )\) exceeding 105 cm−1 above photon energy exceeding bandgap indicates that the materials are suitable for the visible light absorption. For the estimation of photovoltaic performance of CaZrX3 (X = S, Se) and to demonstrate the high photo-absorptivity, the spectroscopic-limited maximum efficiency has been calculated. The results show a maximum photovoltaic efficiency of 26.4% and 32.4% for CaZrS3 and CaZrSe3 respectively at the thickness L = 100 nm. We have also calculated the thermoelectric coefficients. These perovskites are gaining more attention as a thermoelectric material because of their higher Seebeck coefficient, and ultra-low thermal conductivity.

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Metadata
Title
Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX3 (X = S, Se)
Authors
Naincy Pandit
Rashmi Singh
Tarun Kumar Joshi
Akash Shukla
Peeyush Kumar Kamlesh
Anusha Dubey
Tanuj Kumar
Manendra S. Chauhan
Ajay Singh Verma
Publication date
01-02-2025
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 1/2025
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-024-02245-7