The Library
N incorporation and associated localized vibrational modes in GaSb
Tools
Tools
Tools
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.
|
PDF
WRAP_0672965-ch-191115-n_incorporation_and_associated_localized_vibrational_modes_in_gasb_.pdf - Published Version - Requires a PDF viewer. Download (2576Kb) | Preview |
Official URL: http://dx.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.
| 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: |
|
||||||||
| 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) |
Request changes or add full text files to a record
Repository staff actions (login required)
 |
View Item |
Downloads
Downloads per month over past year
