DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications

Rahman, Md Zillur; Hasan, Sayed Sahriar; Absar, Nazifa; Akter, Mist Shamima; Hasan, Md Akib; Hasan, Md Zahid; Zilani, Md Abdul Kader; Islam, Md Ariful

doi:10.1016/j.cocom.2024.e00964

Computational Condensed Matter

2024

DOI: 10.1016/j.cocom.2024.e00964

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DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications

Md Zillur Rahman,

Sayed Sahriar Hasan,

Nazifa Absar

et al.

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Exploring the physical characteristics of chalcogenide SrZrS3 perovskite: Insights for photovoltaic use

Rahman,

Hasan,

Akter

et al. 2024

MRS Advances

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In this study, first-principle-based Density functional Theory (DFT) have been utilized to investigate the electronic, optical, mechanical and thermal properties of SrZrS3 for the solar cell application. Semiconducting nature of SrZrS3 was found via the investigation of electronic band structure and density of state (DOS). Electronic band structures reveal direct bandgap semiconductor properties with values 0.57 eV in Perdew-Burke-Ernzerhof functional (PBE) method, and 1.28 eV is in hybrid Functional (HSE06) method for SrZrS3, suggesting specific applications in photovoltaic (PV) cell. Significant constant such as absorption, reflectivity, refractivity, and loss function were also calculated to evaluate the optical properties of SrZrS3. The optical properties highlight the potential of SrZrS3 material for optoelectronic and photovoltaic applications. The Born stability criteria confirmed the mechanical stability of this compound. Furthermore, its minimum thermal conductivity (Kmin = 0.66 Wm−1 K−1) is adequate for maintaining performance without excessive heat buildup, making it suitable for high-efficiency solar cells. Graphical Abstract

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Exploring the physical characteristics of chalcogenide SrZrS3 perovskite: Insights for photovoltaic use

Rahman,

Hasan,

Akter

et al. 2024

MRS Advances

View full text Add to dashboard Cite

show abstract

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DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications

Cited by 1 publication

References 80 publications

Exploring the physical characteristics of chalcogenide SrZrS3 perovskite: Insights for photovoltaic use

Exploring the physical characteristics of chalcogenide SrZrS3 perovskite: Insights for photovoltaic use

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