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Phys. Rev. B 51, 17755–17757 (1995)

Ab initio studies of GaN epitaxial growth on SiC

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R. B. Capaz, H. Lim, and J. D. Joannopoulos
Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

Received 4 January 1995; published in the issue dated 15 June 1995

Ab initio methods were used to investigate the initial stages of GaN epitaxial growth on (0001) 6H-SiC. Total energies of four types of interfaces were calculated. Polarity matching at the interface plays a fundamental role in determining the lower-energy structures, yielding strong binding for Si-N and C-Ga interfaces and very weak binding for Si-Ga and C-N. We therefore predict that Si-terminated substrates will produce ideally Ga-terminated films, whereas C-terminated substrates will produce ideally N-terminated films. This prediction suggests reinterpretation of recent experiments.

© 1995 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.51.17755
DOI:
10.1103/PhysRevB.51.17755
PACS:
68.55.-a, 68.35.-p, 68.65.+g