Atomic origin of deep levels in p-type GaN: Theory
Atomic origin of deep levels in p-type GaN: Theory
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DOI：
10.1063/1.120232
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发表时间：
1997-11
影响因子：
4
通讯作者：
D. Chadi
中科院分区：
文献类型：
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作者：
D. Chadi
实验确定的深层次的p型GaN在大约0.9-1，1.4，和1.8-2 eV以上的价带最大值已被归因于Ga空位。从第一性原理计算的结果中，我们发现，从能量和电子能级结构的观点，有必要考虑的结构修改VGa→Nanti+VN，导致从最近邻N原子转移到Ga空位位（VGa），以解释在1和2 eV的水平。孤立的N-反位（Nanti）和氮空位（VN）缺陷被发现引起额外的深能级在1.4和0.8 eV，分别。
Experimentally identified deep levels in p-type GaN at approximately 0.9–1, 1.4, and 1.8–2 eV above the valence-band maximum have been attributed to Ga vacancies. From the results of first-principles calculations, we find that from both energetic and electronic level structure standpoints it is necessary to consider the structural modification VGa→Nanti+VN, resulting from the transfer of a nearest-neighbor N atom to a Ga-vacancy site (VGa) to explain the levels at 1 and 2 eV. Isolated N-antisite (Nanti) and nitrogen-vacancy (VN) defects are found to give rise to additional deep levels at 1.4 and 0.8 eV, respectively.