Prospects for n-type doping of (AlxGa1−x)2O3 alloys
Prospects for n-type doping of (AlxGa1−x)2O3 alloys
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DOI：
10.1063/5.0006224
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发表时间：
2020-04
影响因子：
4
通讯作者：
J. Varley;A. Perron;V. Lordi;D. Wickramaratne;J. L. Lyons
中科院分区：
文献类型：
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作者：
J. Varley;A. Perron;V. Lordi;D. Wickramaratne;J. L. Lyons
我们利用第一性原理计算和混合泛函方法系统地研究了（AlxGa 1 −x）2 O3（AlGO）合金中IV族（C，Si，Ge，Sn）和过渡金属（Hf，Zr，Ta）掺杂取代阳离子位置的性质。在Ga 2 O3中，这些掺杂剂中的每一种都充当浅施主。在Al 2 O3中，它们是深缺陷，其特征在于形成DX中心或正U（+/0）能级。将我们对掺杂剂电荷态跃迁能级的计算与AlGO合金能带结构的信息相结合，我们估计了每种掺杂剂从浅施主跃迁到深施主的临界Al成分。我们确定Si是最有效的掺杂剂，以实现高Al含量的AlGO合金的n型导电性，作为一个浅施主在整个预测的稳定范围内的AlGO固溶体合金。
We systematically explore the properties of group-IV (C, Si, Ge, and Sn) and transition metal (Hf, Zr, and Ta) dopants substituting on the cation site in (AlxGa1−x)2O3 (AlGO) alloys using first-principles calculations with a hybrid functional. In Ga2O3, each of these dopants acts as a shallow donor. In Al2O3, they are deep defects characterized by the formation of either DX centers or positive-U (+/0) levels. Combining our calculations of dopant charge-state transition levels with information of the AlGO alloy band structure, we estimate the critical Al composition at which each dopant transitions from being a shallow to a deep donor. We identify Si to be the most efficient dopant to achieve n-type conductivity in high Al-content AlGO alloys, acting as a shallow donor over the entire predicted stability range for AlGO solid solution alloys.