Investigation of native defects and impurities in X-N (X = Al, Ga, In)
Investigation of native defects and impurities in X-N (X = Al, Ga, In)
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X-N（X = Al、Ga、In）中的原生缺陷和杂质研究
DOI：
10.1016/j.commatsci.2020.110169
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发表时间：
2020-11
影响因子：
3.3
通讯作者：
Lihong Han
中科院分区：
文献类型：
--
作者：
Yingjie Chen;Liyuan Wu;Dan Liang;Pengfei Lu;Jianjun Wang;Jun Chen;Huawei Cao;Lihong Han
缺陷对III-V族器件的性能具有决定性影响。在本文中，我们使用密度泛函理论计算系统地研究了 III 族氮化物半导体 X-N（X = Al、Ga、In）中的原生点缺陷和杂质。我们首先研究了这些氮化物的几何和机械性能，计算并分析了体积模量。然后通过考虑富阴离子和富阳离子条件，提出了这些缺陷的形成能和相应的热力学电荷跃迁水平。具体来说，我们的结果表明弹性刚度随着缺陷的引入而降低。氮反位、镁-氮取代和氧-X（X = Al、Ga、In）取代的体积模量下降最显着，这与其形成能一致。对于原生缺陷，氮空位是最稳定的，但在能量上仍然不利于实验检测到这些氮化物的 n 型导电性。填隙和反位缺陷在inn型情况下不易形成，但它们可以作为p型氮化物的受主。对于镁和氧杂质，我们的结果表明，镁通常充当 asp 型掺杂剂，并且掺入的氧杂质可能是实验检测到 n 型导电性的原因。通过研究和了解这些缺陷和杂质的特性，我们为 III 族氮化物器件的设计和性能改进提供了新的可能性。
Defects have a decisive influence on the performance of III-V devices. In this paper, we systematically investigated the native point defects and impurities in group III nitride semiconductors X-N (X = Al, Ga, In) using density functional theory calculations. We studied the geometric and mechanical properties of these nitrides first, the bulk moduli were calculated and analyzed. Then by considering both anion-rich and cation-rich conditions, formation energies and corresponding thermodynamic charge transition levels of these defects were presented. Specifically, our results indicate the elastic stiffness is reduced with the introduction of defects. The nitrogen antisite, the magnesium-nitrogen substitution, and oxygen-X (X = Al, Ga, In) substitution have the most significant decrease in the bulk moduli, which are consistent with their formation energies. For native defects, the nitrogen vacancies are the most stable ones, but still are energetically unfavorable for the experimentally detectedn-type conductivity of these nitrides. Interstitials and antisite defects are uneasy to be formed inn-type situations, but they could act as acceptors inp-type nitrides. For magnesium and oxygen impurities, our results have shown that the magnesium usually acts asp-type dopants, and the incorporated oxygen impurities could be the reason for the experimentally detected n-type conductivity. By studying and understanding the properties of these defects and impurities, we address new possibilities for designing and performance improvement of the group III nitride devices.
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影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
3.2
作者：
CHUNG, BC;GERSHENZON, M
通讯作者：
GERSHENZON, M
影响因子：
3.7
作者：
MONKHORST, HJ;PACK, JD
通讯作者：
PACK, JD
影响因子：
3.7
作者：
MONKHORST, HJ;PACK, JD
通讯作者：
PACK, JD
影响因子：
3.2
作者：
M. Lamprecht;C. Grund;B. Neuschl;K. Thonke;Z. Bryan;R. Collazo;Z. Sitar
通讯作者：
M. Lamprecht;C. Grund;B. Neuschl;K. Thonke;Z. Bryan;R. Collazo;Z. Sitar