Au掺杂Hg3In2Te6成键机制与电子性质的第一性原理研究

摘要/Abstract

摘要： Hg₃In₂Te₆(简称MIT)是Ⅱ-Ⅵ/Ⅲ-Ⅵ族化合物半导体Hg_(3-3x)In_2xTe₃中x=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Au_Hg和Au_In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Au_Te和Au_I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,Au_I、Au_Te与Au_Hg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)In_2xTe₃. 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 Au_Hg and Au_In 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 Au_Te and Au_I 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 Au_I, Au_Te and Au_Hg 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

中图分类号:

O469

高求, 罗燕, 罗江波, 刘米丰, 杨榛, 赵涛, 傅莉. Au掺杂Hg₃In₂Te₆成键机制与电子性质的第一性原理研究[J]. 人工晶体学报, 2023, 52(3): 428-435.

GAO Qiu, LUO Yan, LUO Jiangbo, LIU Mifeng, YANG Zhen, ZHAO Tao, FU Li. First-Principles Study on Bonding Mechanism and Electronic Properties of Au Doped Hg₃In₂Te₆[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(3): 428-435.

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Au掺杂Hg₃In₂Te₆成键机制与电子性质的第一性原理研究

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

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