A hybrid functional first-principles study on the band structure of non-strained Ge1-xSnx alloys

Using hybrid-functional first-principles calculation combined with the supercell method and band unfolding technique we investigate the band structure of non-strained Ge1-xSnx alloys with various Sn concentrations. The calculations show that at the Sn concentration of~3.1 mol% the GeSn alloy present...

Full description

Saved in:
Bibliographic Details
Published in中国物理B：英文版 Vol. 26; no. 12; pp. 533 - 537
Main Author 王小怀;陈城钊;冯胜奇;魏心源;李云
Format Journal Article
LanguageEnglish
Published 01.12.2017
Online AccessGet full text
ISSN1674-1056
2058-3834
DOI10.1088/1674-1056/26/12/127402

Cover

More Information
Summary:Using hybrid-functional first-principles calculation combined with the supercell method and band unfolding technique we investigate the band structure of non-strained Ge1-xSnx alloys with various Sn concentrations. The calculations show that at the Sn concentration of~3.1 mol% the GeSn alloy presents a direct band gap. The variation of the band structure are ascribed to the weaker electro-negativity of Sn atoms and a slight charge transfer from Sn atoms to Ge atoms.
Bibliography:Xiaohuai Wang1, Chengzhao Chen1, Shengqi Feng1, Xinyuan Wei2, Yun Li1（1. Department of Physics and Electronic Engineering, Hanshan Normal University, Chaozhou 521041, China;2. State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China）
GeSn alloy; direct band gap; first-principles calculation
11-5639/O4
Using hybrid-functional first-principles calculation combined with the supercell method and band unfolding technique we investigate the band structure of non-strained Ge1-xSnx alloys with various Sn concentrations. The calculations show that at the Sn concentration of~3.1 mol% the GeSn alloy presents a direct band gap. The variation of the band structure are ascribed to the weaker electro-negativity of Sn atoms and a slight charge transfer from Sn atoms to Ge atoms.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/26/12/127402