Interactions between nitrogen, hydrogen, and gallium vacancies in GaAs1-xNx alloys -: art. no. 161201

被引：95

作者：

Janotti, A ^{[1
]}

Wei, SH

Zhang, SB

Kurtz, S

Van de Walle, CG

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

[2] Palo Alto Res Ctr, Palo Alto, CA 94304 USA

来源：

PHYSICAL REVIEW B | 2003年 / 67卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.67.161201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The effects of H on the interaction between Ga vacancies V-Ga and N in GaAs1-xNx dilute alloys are studied through first-principles total-energy calculations. We find that N binds to Ga vacancies and that in the presence of H this binding is enhanced. The formation energy of V-Ga bonded to N and H (resulting in a N-H-V-Ga complex) can be more than 2 eV lower than that of the isolated Ga vacancy V-Ga in GaAs. Our finding that the concentration of V-Ga increases with N and even more in the presence of H allows us to interpret several recent experiments.

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页数：4

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