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First-Principles Study of N Impurities in SiC Polytypes

Published online by Cambridge University Press:  10 February 2011

W. Windl  and
A. A. Demkov
W. Windl
Affiliation:
Computational Materials Group, Motorola, Inc., MS B268, Los Alamos National Laboratory, Los Alamos, NM 87545
A. A. Demkov
Affiliation:
Computational Materials Group, Motorola, Inc., MS B268, Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

We investigate theoretically the energetics of nitrogen impurities in β-SiC, their geometrical relaxation, and electronic properties. We find that density-functional theory is able to calculate donor-ionization energies accurately once large enough simulation cells are used. For neutral interstitial defects, we find that configurations where N is three-fold coordinated have very low formation energies and high binding energies with the involved native defects. At the same time, such configurations introduce deep levels into the gap which may result in a non-activation of the donor

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 510: Symposium D – Defect & Impurity Engineered Semiconductors & Devices II , January 1998 , 181
Copyright
Copyright © Materials Research Society 1998

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