First principle study on electronic structure and optical phonon properties of 2H-MoS2

被引：18

作者：

Fu, Yu-dong ^{[1
]}

Feng, Xiao-xue ^{[1
]}

Yan, Mu-fu ^{[2
]}

Wang, Kui ^{[1
]}

Wang, Shi-yang ^{[1
]}

机构：

[1] Harbin Engn Univ, Coll Mat Sci & Chem Engn, Harbin 150001, Peoples R China

[2] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2013年 / 426卷

关键词：

MoS2; Electronic structure; Optical properties; Lattice dynamics; First principle;

D O I：

10.1016/j.physb.2013.06.003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure and optical and lattice dynamic properties of 2H-MoS2 crystal were calculated with the first principle theory. The results show that the conduction bands and valence bands are mainly composed of states about Mo 4d and S 3p as indicated by the band structure; also they have a strong orbital hybridization. The imaginary parts of dielectric function are explained based on electronic band structure. At 250 K, the corresponding Debye temperature of 2H-MoS2 should be 570. The phonon frequencies at the center of Brillouin zone are in good agreement with Raman and infrared experimental data. (C) 2013 Elsevier By. All rights reserved.

引用

页码：103 / 107

页数：5

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