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N incorporation and associated localized vibrational modes in GaSb

J. Buckeridge1,*, D. O. Scanlon1,2, T. D. Veal3, M. J. Ashwin4, A. Walsh5, and C. R. A. Catlow1

  • 1University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom
  • 2Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom
  • 3Stephenson Institute for Renewable Energy, The University of Liverpool, Liverpool L69 7ZF, United Kingdom
  • 4Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom
  • 5Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, United Kingdom

  • *j.buckeridge@ucl.ac.uk
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Phys. Rev. B 89, 014107 – Published 22 January, 2014

DOI: https://doi.org/10.1103/PhysRevB.89.014107

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.

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Phys. Rev. B 89, 014107– Published 22 January, 2014
  • Received 19 August 2013
  • Revised 29 November 2013

©2014 American Physical Society

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