Hybrid functional study of structural, electronic, bonding and optical properties of CdSiP2

被引：15

作者：

Xiao, Jianping ^{[1
,2
]}

He, Zhiyu ^{[1
]}

Zhu, Shifu ^{[1
]}

Chen, Baojun ^{[1
]}

Jiang, Gang ^{[3
]}

机构：

[1] Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China

[2] Southwest Univ Nationalities, Coll Elect & Informat Engn, Chengdu 610041, Peoples R China

[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 117卷

关键词：

Hybrid functional; Electronic structure; Bonding properties; Optical properties; BAND-STRUCTURE; GROWTH; SEMICONDUCTORS; 1ST-PRINCIPLES; LOCALIZATION; CRYSTAL; PHONONS;

D O I：

10.1016/j.commatsci.2016.02.014

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic, bonding and optical properties of CdSiP2 have been investigated by hybrid density functional theory. The results of structural parameters and band gap calculated using HSE06 with 25% short-range HF exchange agree well with experimental data. The nature of the band gap in CdSiP2 is predicted to be pseudodirect by comparing the band structures of CdSiP2 and GaP. The bonding properties are analyzed based on the Bader charge and the electronic localization function. In addition, the optical spectrums are derived and main spectral features are interpreted in terms of the electronic structure. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：472 / 477

页数：6

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