Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 24, Issue 7, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0965-0393/24/7/075001
Keywords
GaN; dislocations; atomistic simulations; DFT; electronic structure; core structure; Peierls stress
Funding
- University of Bejaia
- Algerian ministry of high education and scientific research
- EU Marie Curie RTN contract [MRTN-CT-2004-005583]
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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.
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