| 化学有序AlxGa1-xN合金的第一性原理研究 |
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| 引用本文： | 潘正贵,唐壁玉,凡头文,杨芳,武健,王继伟. 化学有序AlxGa1-xN合金的第一性原理研究[J]. 湘潭大学自然科学学报, 2011, 33(2): 10-16 |
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| 作者姓名： | 潘正贵 唐壁玉 凡头文 杨芳 武健 王继伟 |
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| 作者单位： | 湘潭大学材料与光电物理学院; |
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| 基金项目： | 国家自然科学基金项目(50861002,51071053); 湖南省材料设计与制备工艺重点实验室开放项目(KF0803) |
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| 摘 要： | 基于第一性原理方法系统研究了化学有序结构AlxGa1-xN合金的结构特征和电子性质.结果表明:随着组分x的增大,化学有序结构AlxGa1-xN合金的晶格常数逐渐减小,而结构稳定性变强.计算的电子结构揭示:化学有序结构AlxGa1-xN合金是直接带隙半导体,其带隙随着x的增大而变宽.化学有序化对带隙变化的影响可能源于量子...
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| 关 键 词： | AlxGa1-xN 化学有序 能带结构 第一性原理 半导体 |
First-Principle Study of Chemically Ordered AlxGa1 -xN Alloys |
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| PAN Zheng-gui,TANG Bi-yu,FAN Tou-wen,YANG Fang,WU Jian,WANG Ji-wei. First-Principle Study of Chemically Ordered AlxGa1 -xN Alloys[J]. Natural Science Journal of Xiangtan University, 2011, 33(2): 10-16 |
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| Authors: | PAN Zheng-gui TANG Bi-yu FAN Tou-wen YANG Fang WU Jian WANG Ji-wei |
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| Affiliation: | PAN Zheng-gui,TANG Bi-yu*,FAN Tou-wen,YANG Fang,WU Jian,WANG Ji-wei (Faculty of Materials,Optoelectronics and Physics,Xiangtan University,Xiangtan 411105 China) |
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| Abstract: | First-principles calculations have been carried out to study the chemically ordered Alx Ga1 -xN (0 ＜x ＜ 1 ) alloys.The results showed that with the increase of x ( 0 ＜ x ＜ 1 ),the lattice parameter of chemically ordered AlxGa1-xN alloys was decreased,and the stability was enhanced from energetic point of view.The calculated electronic structure demonstrated that the chemically ordered AlxGa1 -xN (0 ＜x ＜ 1 ) alloys were still direct-gap semiconductors,and the band-gap of chemically ordered AlxGa1-xN alloys were increased with increasing x (0 ＜x＜ 1 ).The effects of ordering on band gap may be due to localization of quantum-well-like states,and the bond of chemically ordered AlxGa1 -xN alloys is covalent bond with strong ionic characteristics. |
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| Keywords: | AlxGa1-xN chemically ordered band structure first-principle calculatiors semiconductor |
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