N incorporation and associated localized vibrational modes in GaSb

Journal article


Buckeridge, J., Scanlon, D. O., Veal, T. D., Ashwin, M. J., Walsh, A. and Catlow, C. R. A. (2014). N incorporation and associated localized vibrational modes in GaSb. Physical Review B. 89, p. 014107.
AuthorsBuckeridge, J., Scanlon, D. O., Veal, T. D., Ashwin, M. J., Walsh, A. and Catlow, C. R. A.
Abstract

We present results of electronic structure calculations on the N-related localized vibrational modes in the dilute nitride alloy GaSb_1−xN_x. 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, N_Sb, 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.

Year2014
JournalPhysical Review B
Journal citation89, p. 014107
PublisherAmerican Physical Society
Digital Object Identifier (DOI)doi:10.1103/PhysRevB.89.014107
Web address (URL)https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.014107
Publication dates
Print22 Jan 2014
Publication process dates
Accepted19 Aug 2013
Deposited21 Oct 2019
Accepted author manuscript
License
CC BY 4.0
File Access Level
Open
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https://openresearch.lsbu.ac.uk/item/88418

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