(AlxGa1-x)2O3结构、电子和光学性质的第一性原理研究

摘要/Abstract

摘要： 本文采用基于密度泛函理论的第一性原理计算了不同Al掺杂浓度β-Ga₂O₃(即(Al_xGa_1-x)₂O₃)的晶体结构、电荷密度分布、能带结构、态密度和光学性质,并对本征β-Ga₂O₃和不同Al掺杂浓度的β-Ga₂O₃的计算结果进行了分析对比。结果表明,随着Al掺杂浓度的增加,(Al_xGa_1-x)₂O₃的晶格常数和键长均单调减小,而带隙逐渐增大。β-Ga₂O₃导带底上方存在主要由Ga 4s和Al 3p轨道组成的中间带,Al掺杂在此中间带引入杂质能级,从而导致带隙增加。同时,Al的引入使态密度向高能侧偏移了近3 eV,也导致了带隙的增加。根据光学性质的计算结果,在掺杂Al后,介电函数的虚部和吸收系数均观察到明显的蓝移现象。这是由价带顶中的O 2p态和导带底中的Ga 4s态之间的跃迁产生的。并且,随着Al掺杂浓度的增加,蓝移现象加剧。本文研究可为基于(Al_xGa_1-x)₂O₃光电器件的设计提供思路和理论指导。

关键词: 第一性原理, 掺杂, Al掺杂β-Ga₂O₃, 能带结构, 电子结构, 光学性质

Abstract: The crystal structure, charge density distribution, band structure, density of states (DOS), and optical properties of Al-doped β-Ga₂O₃ (i.e. (Al_xGa_1-x)₂O₃) with different Al concentrations were calculated by the first-principles based on density functional theory. The calculated results for intrinsic and Al-doped β-Ga₂O₃ with various Al concentrations were compared. The results show that, as the Al concentration increases, both the lattice parameters and bond lengths of (Al_xGa_1-x)₂O₃ monotonously decrease, whereas the band gap progressively widens. It is found that an intermediate band exists above the conduction band minimum (CBM), which is mainly composed of Ga 4s and Al 3p orbitals. Al doping enlarges the band gap by introducing impurity energy levels in this intermediate conduction band. Meanwhile, the introduction of Al atoms shifts the density of states to high-energy side by nearly 3 eV, which also leads to an increase of the band gap. According to the optical property calculation results, a significant blue shift for both the imaginary part of the dielectric function and the absorption coefficient are observed after Al doping. This blue shift behavior is generated by the transition from the O 2p states in the valence band maximum (VBM) to the Ga 4s states in the CBM. Moreover, the blue shift is intensified with the increase of Al doping concentration. This investigation can provide ideas and theoretical guidance for the construction of optoelectronic devices based on (Al_xGa_1-x)₂O₃.

Key words: first-principle, doping, Al-doped β-Ga₂O₃, band structure, electronic structure, optical property

中图分类号:

O469

高妍, 董海涛, 张小可, 冯文然. (Al_xGa_1-x)₂O₃结构、电子和光学性质的第一性原理研究[J]. 人工晶体学报, 2023, 52(9): 1674-1680.

GAO Yan, DONG Haitao, ZHANG Xiaoke, FENG Wenran. First-Principle Study on Structure, Electronic and Optical Properties of (Al_xGa_1-x)₂O₃[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(9): 1674-1680.

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(Al_xGa_1-x)₂O₃结构、电子和光学性质的第一性原理研究

First-Principle Study on Structure, Electronic and Optical Properties of (Al_xGa_1-x)₂O₃

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