Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2013-08-13Online Publication Date
2013-08-13Print Publication Date
2013-08-14Permanent link to this record
http://hdl.handle.net/10754/315780
Metadata
Show full item recordAbstract
Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.Citation
Tahini HA, Chroneos A, Murphy ST, Schwingenschlögl U, Grimes RW (2013) Vacancies and defect levels in III-V semiconductors. Journal of Applied Physics 114: 063517. doi:10.1063/1.4818484.Publisher
AIP PublishingJournal
Journal of Applied Physicsae974a485f413a2113503eed53cd6c53
10.1063/1.4818484