Semiconductor behavior of halide perovskites AGeX3 (A = K, Rb and Cs; X = F, Cl and Br): first-principles calculations

被引:0
|
作者
Mohammed Houari
Bouabdellah Bouadjemi
Slimane Haid
Mohamed Matougui
Tayeb Lantri
Zoubir Aziz
Samir Bentata
Bachir Bouhafs
机构
[1] Abdelhamid Ibn Badis University,Laboratory of Technology and of Solids Properties
[2] Mustapha Stambouli University of Mascara,Laboratory of Modelling and Simulation in Materials Science
[3] Djillali Liabès University of Sidi Bel-Abbès,undefined
来源
Indian Journal of Physics | 2020年 / 94卷
关键词
Density functional theory; FP-LAPW; Halide perovskites; Elastic properties; 75.40.Mg; 74.25.Jb; 74.25.Gz; 42.25.Bs; 78.20.Ci; 78.40.Fy;
D O I
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中图分类号
学科分类号
摘要
The structural, elastic and optoelectronic properties for cubic halide perovskites AGeX3 (A = K, Rb and Cs, X = F, Cl and Br) have been successfully studied in this paper, using the density functional theory with the generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE). The modified Becke–Johnson (mBJ-GGA) potential approximation was used to describe the band structure more accurately. The calculated band structure from mBJ gives appropriate optoelectronic properties of these materials. Band structure calculations reveal a semiconducting behavior with a direct band gap at the R-point in the reciprocal lattice space, with values lying between 0.79 and 2.87 eV. The compounds of interest are mechanically stable, anisotropic and ductile in nature. The optical properties indicate that these compounds can be used in various optoelectronic devices operating in the visible and ultraviolet energies. To the best of our knowledge, this is the first quantitative theoretical prediction of the elastic, electronic and optical properties for these compounds which still awaits experimental confirmation.
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页码:455 / 467
页数:12
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