Inversion Domain and Stacking Mismatch Boundaries in GaN

John E. Northrup, Jörg Neugebauer, and L. T. Romano
Phys. Rev. Lett. 77, 103 – Published 1 July 1996
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Abstract

We present first-principles calculations of domain wall energies for inversion domain boundaries and stacking mismatch boundaries in GaN. We find a low-energy inversion domain boundary in which each atom remains fourfold coordinated without the formation of Ga-Ga or N-N bonds. This boundary, denoted IDB*, does not induce electronic states in the band gap and would therefore not adversely impact photoluminescence efficiency. The stacking mismatch boundary has a higher formation energy than IDB*, and gives rise to occupied N-derived interface states in the band gap.

  • Received 20 March 1996

DOI:https://doi.org/10.1103/PhysRevLett.77.103

©1996 American Physical Society

Authors & Affiliations

John E. Northrup, Jörg Neugebauer, and L. T. Romano

  • Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304

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Vol. 77, Iss. 1 — 1 July 1996

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