First-Principles Calculations on Mg Impurity and Mg–H Complex in GaN
First-Principles Calculations on Mg Impurity and Mg–H Complex in GaN
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GaN 中 Mg 杂质和 Mg-H 络合物的第一性原理计算
DOI：
10.1143/jjap.35.l807
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
A. Oshiyama
中科院分区：
文献类型：
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作者：
Y. Okamoto;M. Saito;A. Oshiyama
采用第一性原理计算方法研究了GaN中Mg杂质和Mg-H复合物的原子几何结构和稳定性。我们发现，掺杂的Mg原子是稳定的Ga替代网站只有轻微的晶格弛豫，这表明Mg杂质诱导浅受主能级。研究还发现，这种镁杂质与氢形成非常稳定的复合物;氢原子介入N和镁原子之间，形成稳定的镁氢复合物。这种稳定的Mg-H络合物的形成被认为是氢钝化受主的实验结果的原因。本文还讨论了Mg-H络合物的局域振动频率。
First-principles calculations are performed in order to investigate the atomic geometry and stability of the Mg impurity and Mg–H complex in GaN. We find that a doped Mg atom is stable at a Ga substitutional site with only slight lattice relaxation, suggesting that the Mg impurity induces a shallow acceptor level. It is also found that this Mg impurity forms a very stable complex with an incorporated hydrogen; the hydrogen atom intervenes between the N and Mg atoms to form the stable Mg–H complex. The formation of this stable Mg–H complex is expected to be the reason for the experimental result that the acceptor is passivated by the hydrogen. Local vibrational frequencies of the Mg–H complexes are also discussed.