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...
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| Published in | 中国物理B：英文版 Vol. 26; no. 12; pp. 533 - 537 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.12.2017
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| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/26/12/127402 |
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | 王小怀;陈城钊;冯胜奇;魏心源;李云 |
| AuthorAffiliation | Department of Physics and Electronic Engineering, Hanshan Normal University, Chaozhou 521041, China;State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China |
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| DOI | 10.1088/1674-1056/26/12/127402 |
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| Notes | 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. |
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