| Relaxations and bonding mechanism of arsenic in-situ impurities in MCT： first-principles study |
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| 引用本文： | 孙立忠 钟向丽 王金斌 陈效双 陆卫. Relaxations and bonding mechanism of arsenic in-situ impurities in MCT： first-principles study[J]. 中国有色金属学会会刊, 2006, 16(4): 907-911. DOI: 10.1016/S1003-6326(06)60349-X |
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| 作者姓名： | 孙立忠 钟向丽 王金斌 陈效双 陆卫 |
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| 作者单位： | Key Laboratory of Advanced Materials and Rheological Properties of Ministry of Education Faculty of Materials and Optoelectronic Physics Xiangtan University Xiangtan 411105 China National Laboratory for Infrared Physics Shanghai Institute of Technical Physics Chinese Academy of Scienc es Shanghai 200083 China，Key Laboratory of Advanced Materials and Rheological Properties of Ministry of Education Faculty of Materials and Optoelectronic Physics Xiangtan University Xiangtan 411105 China，Key Laboratory of Advanced Materials and Rheological Properties of Ministry of Education Faculty of Materials and Optoelectronic Physics Xiangtan University Xiangtan 411105 China，National Laboratory for Infrared Physics Shanghai Institute of Technical Physics Chinese Academy of Scienc es Shanghai 200083 China，National Laboratory for Infrared Physics Shanghai Institute of Technical Physics Chinese Academy of Scienc es Shanghai 200083 China |
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| 基金项目： | Acknowledgments The authors would like to thank Shanghai Super- computer Center for the computational supports. |
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| 摘 要： | 1 Introduction Mercury cadmium telluride (Hg1?xCdxTe, MCT) is currently one of the most widely used semiconductor materials for infrared detector arrays. It is well known that the applications of the semiconductor materials, especially for Ⅱ-Ⅵ compound…
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| 关 键 词： | Hg1-xCdxTe 砷 原子松弛 结合机制 MCT |
| 收稿时间： | 2006-03-01 |
| 修稿时间： | 2006-05-30 |
Relaxations and bonding mechanism of arsenic in-situ impurities in MCT: first-principles study |
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| SUN Li-zhong,ZHONG Xiang-li,WANG Jin-bin,CHEN Xiao-shuang,LU Wei. Relaxations and bonding mechanism of arsenic in-situ impurities in MCT: first-principles study[J]. Transactions of Nonferrous Metals Society of China, 2006, 16(4): 907-911. DOI: 10.1016/S1003-6326(06)60349-X |
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| Authors: | SUN Li-zhong ZHONG Xiang-li WANG Jin-bin CHEN Xiao-shuang LU Wei |
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| Affiliation: | 1. Key Laboratory of Advanced Materials and Rheological Properties of Ministry of Education, Faculty of Materials and Optoelectronic Physics, Xiangtan University, Xiangtan 411105, China;2. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China |
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| Abstract: | The structural and electronic properties of the arsenic in-situ impurity in Hg1-xCdxTe(MCT) were studied by combining the full-potential linear augmented plane wave (FP-LAPW) and plane-wave pseudopotential methods base on the density functional theory. Structural relaxations, local charge density, densities of states are computed to investigate the effects of the impurity on the electronic structure. The bonding characteristics between the impurity and the host atoms are discussed by analysis of the valence charge density and the bonding charge density. The amphoteric behavior of arsenic impurity in MCT has been shown. The defect levels introduced by the in-situ arsenic impurities are determined by the single-particle electron energy calculations, which are in good agreement with the experimental results. |
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| Keywords: | Hg1-xCdxTe arsenic impurity atom relaxation bonding mechanism first-principle study |
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