Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

Rahman, Md Zillur; Akter, Mist Shamima; Hasan, Sayed Sahriar; Hasan, Md Akib; Islam, Md Ariful

doi:10.1016/j.cocom.2024.e00962

Computational Condensed Matter

2024

DOI: 10.1016/j.cocom.2024.e00962

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Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

Md Zillur Rahman,

Mist Shamima Akter,

Sayed Sahriar Hasan

et al.

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Cited by 3 publications

References 56 publications

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

Rahman,

Hasan,

Absar

et al. 2024

Computational Condensed Matter

View full text Add to dashboard Cite

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

Rahman,

Hasan,

Absar

et al. 2024

Computational Condensed Matter

View full text Add to dashboard Cite

Comparative analysis of electronic, mechanical, vibrational, thermodynamical and thermoelectric properties of Li based quaternary Heusler's LiNbRhAl, LiNbRhGa and LiNbRhIn alloys: A DFT study

Suktel,

Saini

2025

Computational Condensed Matter

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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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Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

Cited by 3 publications

References 56 publications

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

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

Comparative analysis of electronic, mechanical, vibrational, thermodynamical and thermoelectric properties of Li based quaternary Heusler's LiNbRhAl, LiNbRhGa and LiNbRhIn alloys: A DFT study

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

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