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

Abstract

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

CLC Number:

O469

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.

References

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

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