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A DFT Study for Investigating Structural, Mechanical, and Optoelectronic Properties of Inverse Perovskite SbPSr3
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DOI：10.1111/jace.70979.png)
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Abstract
En 中文
First principles calculations-based investigations of structural, elastic, mechanical, electronic, optical properties, thermodynamic, and thermoelectric study of lead free inverse perovskite SbPSr3 SbPSr3$\rm {SbPSr_{3}}$ are reported. Using various exchange correlations (WC-GGA, PBEsol, and PBE-GGA), the structural and mechanical features are explored. For SbPSr3 SbPSr3$\rm {SbPSr_{3}}$, both the optimized lattice constant (5.6648Å) and the bulk modulus (34.3504 GPa) are found to be in good agreement with previous results. The structural and dynamical stability of SbPSr3 SbPSr3$\rm {SbPSr_{3}}$ is evaluated using Born–Huang criteria and the shear constant. Furthermore, significant analysis of the properties is conducted using ab initio molecular dynamics simulations as well. The electronic and optical properties are refined by improved WC-mBJ correction to GGA. The band gap, 𝜀(0) ε(0)$\varepsilon \mathit{(}\mathit{0}\mathit{)}$, 𝑛(0), n(0),$n\mathit{(}\mathit{0}\mathit{)},$ and 𝑅(0) R(0)$R\mathit{(}\mathit{0}\mathit{)}$ is 2.797eV, 8.312, 2.878, and 0.234 with WC-mBJ, respectively. The direct band gap nature of SbPSr3 SbPSr3$\rm {SbPSr_{3}}$ is confirmed from the electronic band structures. In addition, the study includes a comprehensive understanding of the thermoelectric and thermal properties of SbPSr3 SbPSr3$\rm {SbPSr_{3}}$. Analysis of these properties highlights that SbPSr3 SbPSr3$\rm {SbPSr_{3}}$ can be a potential candidate for optoelectronic applications. To the best of our knowledge, this is the first report on the comprehensive DFT-based investigation of SbPSr3 SbPSr3$\rm {SbPSr_{3}}$ inverse perovskite, which reveals its coupled mechanical robustness, optoelectronic potential, and thermoelectric efficiency.
Keywords:
band structures
mechanical properties
optoelectronic
perovskites
stability
thermoelectric
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