https://doi.org/10.1140/epjp/s13360-022-02843-z
Regular Article
First-principles calculations to explore the metallic behavior of semiconducting lead-free halide perovskites RbSnX3 (X = Cl, Br) under pressure
1
Department of Physics, Jashore University of Science and Technology, 7408, Jashore, Bangladesh
2
Department of Materials Science and Engineering, Khulna University of Engineering and Technology (KUET), 9203, Khulna, Bangladesh
3
Department of Materials Science and Engineering, University of Rajshahi, 6205, Rajshahi, Bangladesh
b
msaiduzzaman@mse.kuet.ac.bd
d
monower37@gmail.com
Received:
6
April
2022
Accepted:
16
May
2022
Published online:
1
June
2022
The ab initio calculations of structural, electronic, mechanical, and optical properties of rubidium-based halide perovskites RbSnX3 (X = Cl, Br) have been performed under different hydrostatic pressures ranging from 0 to 10 GPa. The calculated structural parameters are well agreed with the previously studied data, which ensures the accuracy of present calculations. The studied perovskites are direct band gap semiconductors at ambient pressure, and the band gap decreases with increasing induced pressure. In addition to the band gap variations with pressure, the optical absorbance and conductivity of the perovskites are also improved, making them more appropriate for optoelectronic applications. Besides, the bond length of Rb–Cl/Br and Sn–Cl/Br steadily decreases, and both compounds exhibit stronger bonding at high pressure. The charge density maps confirm the ionic and covalent bonding nature of Rb–Cl/Br and Sn–Cl/Br. Despite the fact that the induced pressure has a substantial influence on the mechanical characteristics of RbSnX3 (X = Cl, Br), the mechanical stability is maintained. The Pugh’s ratio, Poisson’s ratio, and Cauchy pressure reveal the ductile nature of the perovskites, which become more intensive after the application of pressure. Similarly, the anisotropic behavior of the perovskites is also enhanced due to the pressure effect.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-022-02843-z.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2022
