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Native Defects, Diffusion, Self-Compensation, and Boron Doping in Cubic Silicon Carbide

Published online by Cambridge University Press:  26 February 2011

C. Wang,
J. Bemholc and
R. F. Davis
C. Wang
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
J. Bemholc
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
R. F. Davis
Affiliation:
Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695-7907
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Abstract

We report the results of a comprehensive theoretical investigation of the effects of stoichiometry and boron doping on the properties of cubic SiC. Supercell calculations using ab initio pseudopotentials show that the lowest energy defect in Si-rich n-type and intrinsic SiC is the electrically inactive Sic antisite, while VC++ is the lowest energy defect in p-type SiC. The electrons released by the carbon vacancies compensate acceptor dopants and lead to strong self-compensation effects when doping occurs during the growth of crystal. In C-rich SiC the dominant defect for all Fermi level positions is the electrically inactive CSi antisite. In stoichiometric and Si-rich cubic SiC, the BC site is energetically preferred, while BC and BSi have similar incorporation energies in C-rich material. In heavily doped p-type SiC the diffusion of BC proceeds by the dissociative (Frank-Turnbull) mechanism.

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