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Core properties and mobility of the basal screw dislocation in wurtzite GaN: a density functional theory study

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.

Publication metadata

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

Year: 2016

Volume: 24

Issue: 7

Online publication date: 09/08/2016

Acceptance date: 02/08/2016

ISSN (print): 0965-0393

ISSN (electronic): 1361-651X

Publisher: Institute of Physics Publishing


DOI: 10.1088/0965-0393/24/7/075001


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Funder referenceFunder name
Algerian ministry of high education and scientific research
University of Bejaia
MRTN-CT-2004-005583EU Marie Curie RTN contract