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人工晶体学报 ›› 2023, Vol. 52 ›› Issue (3): 428-435.

• 研究论文 • 上一篇    下一篇

Au掺杂Hg3In2Te6成键机制与电子性质的第一性原理研究

高求1, 罗燕1, 罗江波1, 刘米丰1, 杨榛1, 赵涛1, 傅莉2   

  1. 1.上海航天电子技术研究所,上海 201109;
    2.西北工业大学凝固技术国家重点实验室,西安 710072
  • 收稿日期:2022-12-17 出版日期:2023-03-15 发布日期:2023-04-06
  • 作者简介:高 求(1993—),男,上海市人。E-mail:gaoqiu1993@126.com

First-Principles Study on Bonding Mechanism and Electronic Properties of Au Doped Hg3In2Te6

GAO Qiu1, LUO Yan1, LUO Jiangbo1, LIU Mifeng1, YANG Zhen1, ZHAO Tao1, FU Li2   

  1. 1. Shanghai Institute of Aerospace Electronics Technology, Shanghai 201109, China;
    2. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China
  • Received:2022-12-17 Online:2023-03-15 Published:2023-04-06

摘要: Hg3In2Te6(简称MIT)是Ⅱ-Ⅵ/Ⅲ-Ⅵ族化合物半导体Hg(3-3x)In2xTe3x=0.5时对应的稳定相。本文采用第一性原理方法,系统地探究了Au在MIT中的稳定性和掺杂效率。计算结果表明:Au—Te键具有与Hg—Te相似的极性共价键特性,表明Au在MIT中具有一定掺杂稳定性。此外,发现Au在MIT中存在两性掺杂特性:Au在AuHg和AuIn体系中表现受主特性,Au-5d电子轨道分别在价带顶和-4 eV位置与Te-5p电子轨道形成共振,形成受主杂质能级;而Au在AuTe和AuI体系中表现施主特性,Au-5d与Hg-6s、In-5s电子轨道在导带底产生共振,形成施主杂质能级。富Hg条件下,AuI、AuTe与AuHg之间会产生自我补偿效应,费米能级被钉扎在价带顶,而富Te条件下,上述自我补偿效应将会得到有效消除。

关键词: MIT, 掺杂, 结构弛豫, 自我补偿效应, 杂质能级, 第一性原理

Abstract: Hg3In2Te6 (MIT for short) is a stable phase corresponding to x=0.5 in the Ⅱ-Ⅵ/Ⅲ-Ⅵ compound semiconductor Hg(3-3x)In2xTe3. In this paper, the stability and doping efficiency of Au in MIT were systematically investigated using the first-principles method. The results show that Au-Te bonds has polar covalent bond characteristics similar to that of Hg-Te bonds in MIT, indicating that Au has certain doping stability in MIT. In addition, it is found that there are amphoteric doping properties of Au in MIT: Au exhibits acceptor properties in AuHg and AuIn systems, and the Au-5d electron orbital resonates with the Te-5p electron orbital at the top of the valence band and -4 eV position, respectively, forming acceptor defect levels. While Au exhibits donor characteristics in AuTe and AuI systems, Au-5d resonates with Hg-6s and In-5s electron orbitals at the conduction band bottom, forming donor defect levels. It is worth noting that under Hg-rich conditions, there will be a self-compensation effect between AuI, AuTe and AuHg systems, and the Fermi level will be pinned at the top of valence band, while under Te-rich conditions, the self-compensation effect will be effectively eliminated.

Key words: MIT, doping, structural relaxation, self-compensation effect, defect level, first-principle

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