Phys. Rev. B 60, 15117–15122 (1999)Density-functional calculations of carbon diffusion in GaAsReceived 12 May 1999; published in the issue dated 1 December 1999 Self-consistent-charge density-functional tight-binding (SCC-DFTB) calculations have been performed to survey the potential-energy surface for a single interstitial carbon atom introduced into GaAs. The results provided a possible model for the diffusion of carbon through GaAs with an activation energy of less than 1 eV. The carbon atom moves via split-interstitial and bond-centered configurations. Subsequently, the energetics of the model reaction were refined using a fully self-consistent density-functional method, AIMPRO. These calculations were found to be in good agreement with the more approximate SCC-DFTB results. Experimental studies have also found an activation energy of ∼1 eV for carbon migration in heavily doped material. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.60.15117
DOI:
10.1103/PhysRevB.60.15117
PACS:
66.30.Jt, 61.72.Bb, 61.72.Ji, 71.15.Nc
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