日本結晶成長学会誌
Online ISSN : 2187-8366
Print ISSN : 0385-6275
ISSN-L : 0385-6275
解説
III族窒化物半導体における表面・界面の構造および極性の理論解析
秋山 亨中村 浩次伊藤 智徳草場 彰寒川 義裕
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ジャーナル 認証あり

2018 年 45 巻 1 号

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  We report a direct approach for calculating individual energy of polar semiconductor surfaces and interfaces using density functional theory calculations. This approach is applied to polar surfaces and interfaces of group-III nitrides (AlN, GaN, and InN) and clarifies the interplay of chemical bonding and charge neutrality at the interface, which is crucial for the stability and polarity of group-III nitrides. Furthermore, using the surface and interface energies we demonstrate phase diagrams as functions of temperature and pressure. For AlN on Si-face SiC substrate under H-rich condition, we find that Al-polar AlN surfaces with substitutional Al atoms at AlN/SiC interface are stabilized over the wide range of Al pressure. In contrast, the H-terminated Ga-polar GaN surface on N-polar AlN(0001) substrate with two monolayers of Al olverlayers is favorable over the entire growth conditions. These results suggest that the stability of interface between III-nitride and substrate rather than surface stability is crucial for the polarity of III-nitrides.

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