| As_(Hg)与V_(Hg)在碲镉汞中掺杂行为第一性原理研究 |
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| 引用本文： | 黄燕,王子言,段鹤,陈效双,孙立忠,陆卫.As_(Hg)与V_(Hg)在碲镉汞中掺杂行为第一性原理研究[J].中国科学:物理学 力学 天文学,2014(4):350-359. |
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| 作者姓名： | 黄燕 王子言 段鹤 陈效双 孙立忠 陆卫 |
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| 作者单位： | [1]中国科学院上海技术物理研究所,红外物理国家重点实验室,上海200083 [2]广东工业大学物理与光电工程学院,广州510006 [3]湘潭大学材料与光电物理学院,湘潭411105 |
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| 基金项目： | 国家重点基础研究发展计划（编号：2013CB632705）、国家自然科学基金（批准号：10990104,61290301,11334008,61006091,61376102）和上海市自然科学基金（编号：13JC1408800）资助项目
致谢 作者感谢上海超级计算中心提供计算资源. |
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| 摘 要： | 采用基于密度泛函理论的第一性原理方法,对碲镉汞材料中两种点缺陷Hg空位(VHg),As代Hg位(AsHg)及其复合缺陷(AsHg-VHg,AsHg-2VHg)进行了系统的研究,获得缺陷形成能随费米能级的变化,结合结构与电子特性分析讨论了这些缺陷在As掺杂HgCdTe中的自补偿效应和p型激活途径.
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| 关 键 词： | 碲镉汞 缺陷 第一性原理 |
First-principles studies on behaviors of ASHg and VHg in arsenic-doped HgCdTe |
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| HUANG Yan,WANG ZiYan,DUAN He,CHEN XlaoShuang,SUN LiZhong ＆ LU Wei.First-principles studies on behaviors of ASHg and VHg in arsenic-doped HgCdTe[J].Scientia Sinica Pysica,Mechanica & Astronomica,2014(4):350-359. |
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| Authors: | HUANG Yan WANG ZiYan DUAN He CHEN XlaoShuang SUN LiZhong ＆ LU Wei |
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| Institution: | 1 Shanghai National Laboratory for Infrared Physics, Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China; 2 School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China; 3 Laboratory for Quantum Engineering and Micro-Nano Energy Technology, Xiangtan University, Xiangtan 411105, China |
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| Abstract: | Using first-principles methods, we have studied the structural and electronic properties of mercury vacancy （VHg）, substitutional arsenic donor （ASHg） and their complexes （ASHg-VHg, ASHg-2VHg） in HgCdTe. The defect formation energies as a function of Fermi level for these defects have been calculated. We have then further investigated the carrier compensation and p-type activation caused by these defects in arsenic-doped HgCdTe. |
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| Keywords: | HgCdTe defect first principle |
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