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First-principles study on the local vibrational modes of nitrogen-oxygen defects in silicon

Lookup NU author(s): Professor Patrick Briddon


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In this paper we investigate the interaction of nitrogen and oxygen by means of local density functional theory. While nitrogen-pair-oxygen defects (N2-Om) have been studied in detail previously, the existence and role of nitrogen-oxygen defects containing only one nitrogen atom (N-On) is still controversial. Motivated by recent infrared absorption measurements, where several new absorption lines were observed, we present first-principles studies on the ground state configuration, binding energy and local vibrational modes of NO and NO2. We suggest that the NO2 defect gives rise to the experimentally observed lines at 1002, 973 and 855 cm- 1. © 2007 Elsevier B.V. All rights reserved.

Publication metadata

Author(s): Fujita N, Jones R, Oberg S, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physica B: Condensed Matter

Year: 2007

Volume: 401-402

Pages: 159-162

ISSN (print): 0921-4526

ISSN (electronic): 1873-2135

Publisher: Elsevier BV, North-Holland


DOI: 10.1016/j.physb.2007.08.136


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