Crystal Structures, Optical Properties, and Effective Mass Tensors of CH3NH3PbX3 (X = I and Br) Phases Predicted from HSE06

被引：212

作者：

Feng, Jing ^{[1
]}

Xiao, Bing ^{[2
]}

机构：

[1] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA

[2] Temple Univ, Dept Phys, Coll Sci & Engn, Philadelphia, PA 19122 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2014年 / 5卷 / 07期

关键词：

SOLAR-CELLS; PEROVSKITE; TRANSPORT; LENGTHS;

D O I：

10.1021/jz500480m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The crystal structures are successfully established for tetragonal and orthorhombic CH3NH3PbX3 (X = I and Br). The equilibrium lattice parameters are computed by the DFT+D2 method, and the results are compared to experimental values. The band dispersions and electronic densities of states are calculated by HSE06, showing that their band gaps are in the range from 1.63 to 2.3 eV. Although the calculated dielectric functions of MAPbX(3) compounds are similar to other semiconductors, the absorption spectra of their bulk crystals are drifted away from visible light spectrum. The effective mass tensors of holes and electrons are also evaluated in three principal directions at the Gamma point. The anisotropies in the effective masses of the hole and electron are illustrated for two orthorhombic phases.

引用

页码：1278 / 1282

页数：5

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