Computational investigation on structural, elastic, and optoelectronic properties of low-cost perovskites CaSiX3 (X=S, Se, and Te): photovoltaic application

This paper employs the density functional theory to investigate the structural, elastic, and optoelectronic properties of chalcogenide-based perovskite CaSiX3 (X = S, Se, and Te) for potential optoelectronic applications. Using PBE-GGA and TB-mBJ approaches, the study examines lattice parameters, bu...

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Bibliographic Details
Published in:Computational Condensed Matter 2024-12, Vol.41, p.e00983, Article e00983
Main Authors: Bouguerra, Zakarya, Bennacer, Hamza, Boukortt, Abdelkader, Denawi, Adam Hassan, Meskine, Said
Format: Article
Language:English
Subjects:
Ab-initio
Chalcogenide
DFT
Perovskite
Solar cells
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Summary:This paper employs the density functional theory to investigate the structural, elastic, and optoelectronic properties of chalcogenide-based perovskite CaSiX3 (X = S, Se, and Te) for potential optoelectronic applications. Using PBE-GGA and TB-mBJ approaches, the study examines lattice parameters, bulk modulus, formation energy, phonon frequencies, tolerance factor, and elastic properties to assess material stability. Optical characteristics such as complex dielectric function, absorption coefficient, refractive index, and refractivity are analyzed, along with the density of states and electronic band structure. Indirect band gap values are determined as 3.02 eV for CaSiS3, 1.71 eV for CaSiSe3, and 0.0 eV for CaSiTe3. Both CaSiS3 and CaSiSe3 exhibit high absorption in the ultraviolet spectrum (412–665 nm), indicating potential optoelectronic applications, especially as perovskite-based solar cells. These findings provide insight for future experimental research in this field.
ISSN:2352-2143
2352-2143
DOI:10.1016/j.cocom.2024.e00983