(111)方向的InAs/GaSb超晶格材料电子结构的杂化泛函计算
投稿时间:2016-03-01  最后修改时间:2016-09-27  点此下载全文
引用本文:姚路驰,周孝好,陈效双.(111)方向的InAs/GaSb超晶格材料电子结构的杂化泛函计算[J].红外与毫米波学报,2016,35(6):646~651].YAO Lu-Chi,ZHOU Xiao-Hao,CHEN Xiao-Shuang.Hybrid functional calculation of electronic structure of InAs/GaSb superlattice in (111) orientation[J].J.Infrared Millim.Waves,2016,35(6):646~651.]
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作者单位E-mail
姚路驰 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 lcyao@mail.sitp.ac.cn 
周孝好 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  
陈效双 中国科学院上海技术物理研究所 xschen@mail.sitp.ac.cn 
基金项目:This work is supported in part by the State Key Program for Basic Research of China (2013CB632705, 2011CB922004), the National Natural Science Foundation of China (11334008, 61290301), the Fund of Shanghai Science and Technology Foundation (13JC1408800).
中文摘要:采用电子密度泛函理论方法计算了一系列(111)方向的InAs/GaSb超晶格的电子结构和能带结构.将杂化泛函的计算结果与普通密度泛函方法的计算结果进行了比较.Heyd-Scuseria-Ernzerhof (HSE)杂化与对固体修正的Perdew-Burke-Ernzerhof (PBE)近似结合的杂化泛函显示了较传统PBE方法和若干其他杂化泛函更符合实验数据的结果.采用该方法研究了InAs/GaSb超晶格的带隙随超晶格周期厚度以及InAs/GaSb比例变化的规律.其结果与以往实验结果符合很好.这些结果表明HSE-PBEsol方法对于估计InAs/GaSb超晶格的电子性质适用.
中文关键词:第一性原理方法  杂化泛函;II类超晶格;能带计算
 
Hybrid functional calculation of electronic structure of InAs/GaSb superlattice in (111) orientation
Abstract:Electronic structures and band structures of a series of InAs/GaSb superlattice in (111) orientation were calculated by density functional theory (DFT) method. Heyd-Scuseria-Ernzerhof (HSE) hybridization coupled with revised Perdew-Burke-Ernzerhof (PBE) approximation for solids and surfaces (PBEsol) showed better consistency with the experimental measurements than conventional DFT and several compared hybrid functionals. The bandgap changes with periodic thickness and InAs/GaSb ratio of InAs/GaSb superlattice. The results are in good agreement with the former experimental researches. These results indicate the feasibility of HSE coupled with PBEsol method in prediction of the electronic properties of InAs/GaSb superlattice.
keywords:first-principles method, hybrid functional, InAs/GaSb type-II superlattice, band structure calculation
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