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

doi:10.1088/1674-1056/26/12/127402

中国物理B ›› 2017, Vol. 26 ›› Issue (12): 127402-127402.doi: 10.1088/1674-1056/26/12/127402

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

A hybrid functional first-principles study on the band structure of non-strained Ge_1-xSn_x alloys

Xiaohuai Wang(王小怀), Chengzhao Chen(陈城钊), Shengqi Feng(冯胜奇), Xinyuan Wei(魏心源), Yun Li(李云)

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

收稿日期:2017-07-24 修回日期:2017-08-26 出版日期:2017-12-05 发布日期:2017-12-05
通讯作者: Yun Li E-mail:liyunphy@foxmail.com
基金资助:
Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars of the State Education Ministry of China (Grant No.[2015]-1098), the Open Project of the State Key Laboratory of Surface Physics of Fudan University, the Natural Science Foundation of Guangdong Province of China (Grant No. 2016A030307038), and the University Innovating and Strengthening Project of Department of Education of Guangdong Province, China (Grant No. 2015KTSCX090).

A hybrid functional first-principles study on the band structure of non-strained Ge_1-xSn_x alloys

Xiaohuai Wang(王小怀)¹, Chengzhao Chen(陈城钊)¹, Shengqi Feng(冯胜奇)¹, Xinyuan Wei(魏心源)², Yun Li(李云)¹

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

Received:2017-07-24 Revised:2017-08-26 Online:2017-12-05 Published:2017-12-05
Contact: Yun Li E-mail:liyunphy@foxmail.com
Supported by:
Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars of the State Education Ministry of China (Grant No.[2015]-1098), the Open Project of the State Key Laboratory of Surface Physics of Fudan University, the Natural Science Foundation of Guangdong Province of China (Grant No. 2016A030307038), and the University Innovating and Strengthening Project of Department of Education of Guangdong Province, China (Grant No. 2015KTSCX090).

摘要/Abstract

摘要： Using hybrid-functional first-principles calculation combined with the supercell method and band unfolding technique we investigate the band structure of non-strained Ge_1-xSn_x 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.

关键词: GeSn alloy, direct band gap, first-principles calculation

Abstract: Using hybrid-functional first-principles calculation combined with the supercell method and band unfolding technique we investigate the band structure of non-strained Ge_1-xSn_x 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.

Key words: GeSn alloy, direct band gap, first-principles calculation

中图分类号: (Electronic structure calculations)

74.20.Pq

71.20.Mq (Elemental semiconductors) 71.20.Nr (Semiconductor compounds)

王小怀, 陈城钊, 冯胜奇, 魏心源, 李云. A hybrid functional first-principles study on the band structure of non-strained Ge_1-xSn_x alloys[J]. 中国物理B, 2017, 26(12): 127402-127402.

Xiaohuai Wang(王小怀), Chengzhao Chen(陈城钊), Shengqi Feng(冯胜奇), Xinyuan Wei(魏心源), Yun Li(李云). A hybrid functional first-principles study on the band structure of non-strained Ge_1-xSn_x alloys[J]. Chin. Phys. B, 2017, 26(12): 127402-127402.

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A hybrid functional first-principles study on the band structure of non-strained Ge_1-xSn_x alloys

A hybrid functional first-principles study on the band structure of non-strained Ge_1-xSn_x alloys

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