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Lookup NU author(s): Dr Mark Rayson,
Professor Patrick Briddon
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We have performed first principles simulations, based on density functional theory (DFT), to investigate the core properties of the basal a-type screw dislocation in wurtzite gallium nitride. Our calculations demonstrate that the fully coordinated shuffle core configuration is the most energetically favourable. The calculated electronic structure of the a-type screw dislocation was found to exhibit exclusively shallow gap states which are not associated with any extended metallization. This may explain why a-type screw dislocations are less detrimental to the performance of GaN based electronic devices than c-type screw dislocations.
Author(s): Belabbas I, Chen J, Heggie MI, Latham CD, Rayson MJ, Briddon PR, Nouet G
Publication type: Article
Publication status: Published
Journal: Modelling and Simulation in Materials Science and Engineering
Online publication date: 09/08/2016
Acceptance date: 02/08/2016
ISSN (print): 0965-0393
ISSN (electronic): 1361-651X
Publisher: Institute of Physics Publishing
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