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Density-functional calculations of carbon diffusion in GaAs

Lookup NU author(s): Dr Beate Haugk, Professor Patrick Briddon


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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-DI;TB results. Experimental studies have also found an activation energy of similar to 1 eV for carbon migration in heavily doped material. [S0163-1829(99)02246-8].

Publication metadata

Author(s): Latham CD, Haugk M, Jones R, Frauenheim T, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 1999

Volume: 60

Issue: 22

Pages: 15117-15122

Print publication date: 01/12/1999

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.60.15117


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