First principle study of the structural and optoelectronic properties of cubic perovskites CsPbM3 (M=Cl, Br, I)

被引：326

作者：

Murtaza, G. ^{[1
]}

Ahmad, Iftikhar ^{[1
]}

机构：

[1] Hazara Univ, Dept Phys, Mat Modeling Lab, Mansehra, Pakistan

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 17期

关键词：

Perovskites; Structural properties; Optoelectronic properties; LATTICE-CONSTANT; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; CSPBCL3; PREDICTION; BANDGAP;

D O I：

10.1016/j.physb.2011.05.028

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The highly accurate all electrons full potential linearized augmented plane wave method is used to calculate structural, electronic, and optical properties of cubic perovskites CsPbM3 (M=Cl, Br, I). The theoretically calculated lattice constants are found to be in good agreement with the experimentally measured values. It is found that all of these compounds are wide and direct bandgap semiconductors with bandgap located at R-symmetry point, while the bandgap decreases from Cl to I. The electron densities reveal strong ionic bonding between Cs and halides but strong covalent bonding between Pb and halides. Optical properties of these compounds like real and imaginary parts of dielectric functions, refractive indices, extinction coefficients, reflectivities, optical conductivities, and absorption coefficients are also calculated. The direct bandgap nature and high absorption power of these compounds in the visible-ultraviolet energy range imply that these perovskites can be used in optical and optoelectronic devices working in this range of the spectrum. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：3222 / 3229

页数：8

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