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Theory of Doping of Diamond

Published online by Cambridge University Press:  25 February 2011

J. Bernholc ,
S. A. Kajihara  and
A. Antonelli
J. Bernholc
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695–8202
S. A. Kajihara
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695–8202
A. Antonelli
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695–8202
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Abstract

Electronic applications of diamond require control over native defects as well as the ability to dope it p- and n-type. B is an excellent p-type dopant, but n-type doping has proven very difficult. Diamond films have also been very difficult to anneal, indicating a high activation energy for self-diffusion. We have investigated the properties of native defects and impurities through large-scale band structure and Car-Parrinello calculations. We indeed find that the activation energy for self-diffusion is very high in the intrinsic material, but it decreases by as much as 3 eV in either p- or n-type material. P, Li, and Na are shallow donors, but their solubilities are too low for incorporation into diamond through in-diffusion. It is energetically favorable for B and N to dissolve in diamond, which explains their prevalence in natural diamond. The calculations explain for the first time the reasons for the distortion of atoms around N from the fully tetrahedral site, as well as why N is a deep rather than a shallow donor. We also consider the effects of simultaneous doping with N and B on the thermodynamic equilibrium between diamond and graphite.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 242: Symposium G – Wide Band-Gap Semiconductors , 1992 , 323
Copyright
Copyright © Materials Research Society 1992

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