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N incorporation and associated localized vibrational modes in GaSb

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Buckeridge, John, Scanlon, David O., Veal, T. D. (Tim D.), Ashwin, M. J., Walsh, Aron and Catlow, C. R. A. (2014) N incorporation and associated localized vibrational modes in GaSb. Physical Review B (Condensed Matter and Materials Physics), 89 (1). pp. 1-9. 014107 . doi:10.1103/PhysRevB.89.014107 ISSN 1098-0121.

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Official URL: http://dx.doi.org/10.1103/PhysRevB.89.014107

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Abstract

We present results of electronic structure calculations on the N-related localized vibrational modes in the dilute nitride alloy GaSb1−xNx. By calculating the formation energies of various possible N incorporation modes in the alloy, we determine the most favorable N configurations, and we calculate their vibrational mode frequencies using density functional theory under the generalized gradient approximation to electron exchange and correlation, including the effects of the relativistic spin-orbit interactions. For a single N impurity, we find substitution on an Sb site, NSb, to be most favorable, and for a two-N-atom complex, we find the N-N split interstitial on an Sb site to be most favorable. For these defects, as well as, for comparison, defects comprising two N atoms on neighboring Sb sites and a N-Sb split interstitial on an Sb site, we find well-localized vibration modes (LVMs), which should be experimentally observable. The frequency of the triply degenerate LVM associated with NSb is determined to be 427.6 cm−1. Our results serve as a guide to future experimental studies to elucidate the incorporation of small concentrations of N in GaSb, which is known to lead to a reduction of the band gap and opens the possibility of using the material for long-wavelength applications.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Library of Congress Subject Headings (LCSH): Nitrides -- Properties
Journal or Publication Title: Physical Review B (Condensed Matter and Materials Physics)
Publisher: American Physical Society
ISSN: 1098-0121
Official Date: 22 January 2014
Dates:
DateEvent
22 January 2014Published
29 November 2013Accepted
19 August 2013Submitted
Volume: 89
Number: 1
Number of Pages: 9
Page Range: pp. 1-9
Article Number: 014107
DOI: 10.1103/PhysRevB.89.014107
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Date of first compliant deposit: 26 December 2015
Date of first compliant Open Access: 26 December 2015
Funder: Engineering and Physical Sciences Research Council (EPSRC), University College, London
Grant number: EP/I01330X/1 (EPSRC), EP/G004447/2 (EPSRC), EP/K000144/1 (EPSRC), EP/K000136/1 (EPSRC), EP/L000202 (EPSRC)

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