Journal of Synthetic Crystals, Volume. 52, Issue 3, 428(2023)
First-Principles Study on Bonding Mechanism and Electronic Properties of Au Doped Hg3In2Te6
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.
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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
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Received: Dec. 17, 2022
Accepted: --
Published Online: Apr. 13, 2023
The Author Email: Qiu GAO (gaoqiu1993@126.com)
CSTR:32186.14.