| First-Principles Calculations of Electronic Structures of New Ⅲ-Ⅴ Semiconductors： BxGa1-xAs and TlxGa1-xAs alloys |
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| 引用本文： | 周静,任晓敏,黄永清,王琦,黄辉.First-Principles Calculations of Electronic Structures of New Ⅲ-Ⅴ Semiconductors： BxGa1-xAs and TlxGa1-xAs alloys[J].中国物理快报,2008,25(9):3353-3356. |
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| 作者姓名： | 周静 任晓敏 黄永清 王琦 黄辉 |
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| 作者单位： | Key Laboratory of Optical Communication and Lightwave Technologies (Ministry of Education), Beijing University of Posts and Telecommunications, PO Box 66, Beijing 100876 |
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| 基金项目： | Supported by the National Basic Research Programme of China under Grant No 2003CB314901, the National High-Technology Research and Development Programme of China under Grant No 2007AA032418）, the 111 Project under Grant No 07005, the Programme for New Century Excellent Talents in University of China under Grant No NCET-05-0111） and the Programme for Changjiang Scholars, and Innovative Research Team in University under Grant No IRT0609. |
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| 摘 要： | We investigate the electronic structures of new semiconductor alloys BxGa1-xAs and TlxGa1-xAs, employing first-principles calculations within the density-functional theory and the generalized gradient approximation. The calculation results indicate that alloying a small TI content with GaAs will produce larger modifications of the band structures compared to B. A careful investigation of the internal lattice structure relaxation shows that significant bond-length relaxations takes place in both the alloys, and it turns out that difference between the band-gap bowing behaviours for B and TI stems from the different impact of atomic relaxation on the electronic structure. The relaxed structure yields electronic-structure results, which are in good agreement with the experimental data. Finally, a comparison of formation enthalpies indicates that the production Tlx Ga1-xAs with TI concentration of at least 8% is possible.
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| 关 键 词： | 半导体 电子结构 第一性原理计算 BxGa1-xAs合金 TlxGa1-xAs合金 |
| 收稿时间： | 2008-3-1 |
First-Principles Calculations of Electronic Structures of New III--V Semiconductors: BxGa1-xAs and TlxGa1-xAs alloys |
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| ZHOU Jing,REN Xiao-Min,HUANG Yong-Qing,WANG Qi,HUANG Hui.First-Principles Calculations of Electronic Structures of New III--V Semiconductors: BxGa1-xAs and TlxGa1-xAs alloys[J].Chinese Physics Letters,2008,25(9):3353-3356. |
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| Authors: | ZHOU Jing REN Xiao-Min HUANG Yong-Qing WANG Qi HUANG Hui |
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| Affiliation: | Key Laboratory of Optical Communication and Lightwave Technologies (Ministry of Education), Beijing University of Posts and Telecommunications, PO Box 66, Beijing 100876 |
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| Abstract: | We investigate the electronic structures of new semiconductor alloys BxGa1-xAs and TlxGa1-xAs, employing first-principles calculations within the density-functional theory and the generalized gradient approximation. The calculation results indicate that alloying a small Tl content with GaAs will produce larger modifications of the band structures compared to B. A careful investigation of the internal lattice structure relaxation shows that significant bond-length relaxations takes place in both the alloys, and it turns out that difference between the band-gap bowing behaviours for B and Tl stems from the different impact of atomic relaxation on the electronic structure. The relaxed structure yields electronic-structure results, which are in good agreement with the experimental data. Finally, a comparison of formation enthalpiesindicates that the production TlxGa1-xAs with Tl concentration of at least 8% is possible. |
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| Keywords: | 64 70 Nd 68 37 Ps 81 16 Dn |
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