Stability and electronic properties of two-dimensional Ga2O3 and (MxGa1-x)2O3 (M = Al, Ga) alloys
Stability and electronic properties of two-dimensional Ga2O3 and (MxGa1-x)2O3 (M = Al, Ga) alloys
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二维Ga2O3和(MxGa1-x)2O3 (M=Al, Ga)合金的稳定性和电子性能
DOI：
10.1016/j.apsusc.2023.156439
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发表时间：
2023-04
影响因子：
6.7
通讯作者：
Yelong Wu
中科院分区：
文献类型：
--
作者：
Xubo Jia;Yatian Ning;Jinying Yu;Yelong Wu
用特殊的准随机结构方法模拟了同主族元素(Al和In)的氧化物在Ga2O3单分子膜中的合金化过程。用第一性原理计算方法系统地研究了Ga_2O_3和(M_xGa_(1-x))_2O_3单层合金的稳定性和电子性质。随着Al_2O_3含量的增加，(Al_xGa_(1-x))_2O_3单层合金更加稳定，而(InxGa_(1-x))_2O_3单层合金的稳定性随着In_2O_3含量的增加而恶化。(Al_xGa_(1-x))_2O_3单层合金具有较好的热力学稳定性，易于在室温下合成。轨道投射能带结构和电荷密度表明，Ga_2O_3与Al_2O_3、In_2O_3合金化对材料电学性质的影响主要在导带。有趣的是，我们发现Ga2O3单分子膜及其合金的VBM态和CBM态的电荷密度在真实空间表现出完全分离的特征，即反常载流子分离。通过对带隙弯曲参数的计算，预测单层合金的带隙可以在3.38∼7.02 eV范围内连续可调。这些结果对Ga2O3单分子膜及其合金在光电子器件中的应用具有一定的指导意义。
The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices.
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DOI：
10.1021/acs.jpclett.1c01393
发表时间：
2021
期刊：
The Journal of Physical Chemistry Letters
影响因子：
--
作者：
Junlei Zhao;Xinran Huang;Yiheng Yin;Yikai Liao;Haowen Mo;Qingkai Qian;Yuzheng Guo;Xiaolong Chen;Zhaofu Zhang;Mengyuan Hua
通讯作者：
Mengyuan Hua
影响因子：
6.4
作者：
Feng, Wei;Wang, Xiaona;Yang, Bin
通讯作者：
Yang, Bin
影响因子：
2.8
作者：
Barman, Sajib K.;Huda, Muhammad N.
通讯作者：
Huda, Muhammad N.
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
4
作者：
Higashiwaki, Masataka;Sasaki, Kohei;Yamakoshi, Shigenobu
通讯作者：
Yamakoshi, Shigenobu