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J. Korean Ceram. Soc. > Volume 59(3); 2022 > Article
Journal of the Korean Ceramic Society 2022;59(3): 350-358.
doi: https://doi.org/10.1007/s43207-021-00178-6
Ab initio study of structural and optical properties of the halide perovskite KBX3 compound
I. Hamideddine, N. Tahiri, O. El Bounagui, H. Ez‑Zahraouy
Laboratory of Condensed Matter and Interdisciplinary Sciences, Faculty of Sciences, Mohammed V University, Rabat, Morocco
Correspondence  I. Hamideddine ,Email: Imane.hamideddine@gmail.com
Received: September 2, 2021; Revised: November 25, 2021   Accepted: December 15, 2021.  Published online: May 31, 2022.
The halides perovskites are studied as promising materials for solar cell applications for their suitable direct bandgap and their great light absorption properties. In this paper, the electronic band structure and optical properties of perovskite KBX3 compound with (B = Sn, Ge/X = Br, Cl, I) were investigated using the density functional theory (DFT). The first results show that the perovskite KGeI3 compound has a high absorption coefficient which is good for photovoltaic applications but the inconvenience is its lowest bandgap 0.502 eV. We tried the strain effect under different percentages looking for an amelioration of the bandgap value. As a result, the strain leads to a considerable change in the bandgap value. In addition, we take into account the spin–orbit interaction in the calculation. That allows us to say, that the compound should be exploited as suitable absorbent material for photovoltaic devices.
Key words: Perovskite KBX3 compounds · Solar cells · Bandgap energy · Optical properties
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