Sources of unintentional conductivity in InN
Sources of unintentional conductivity in InN
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DOI：
10.1063/1.2832369
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发表时间：
2008-01
影响因子：
4
通讯作者：
A. Janotti;C. Walle
中科院分区：
文献类型：
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作者：
A. Janotti;C. Walle
利用第一性原理方法，我们研究了InN中单原子氢的效应。我们发现，氢可以占据间隙和取代位点。间隙氢在键中心构型中是稳定的，并且只作为浅施主，在3050 cm −1处有H-N伸缩振动。氢也可以取代氮在InN中，键合相等的四个在最近的邻居在一个多中心键的配置。取代的氢具有低的形成能，并且与直觉相反，是双供体。我们的研究结果表明，单原子氢是一个合理的原因，无意的n型导电性，经常观察到生长的InN。
Using first-principles methods, we investigate the effects of monatomic hydrogen in InN. We find that hydrogen can occupy interstitial and substitutional sites. Interstitial hydrogen is stable in the bond-center configuration and acts exclusively as a shallow donor, with a H–N stretching vibration at 3050cm−1. Hydrogen can also substitute for nitrogen in InN, bonding equally to the four In nearest neighbors in a multicenter-bond configuration. Substitutional hydrogen has low formation energy and, counterintuitively, is a double donor. Our results suggest that monatomic hydrogen is a plausible cause of the unintentional n-type conductivity that is often observed in as-grown InN.