Atomistic Simulation of Undissociated 60° ; Basal Dislocation in Wurtzite GaN.

I. Belabbas, J. Chen, Ph. Komninou, G. Nouet

Centre de Recherche sur les Ions, les Matériaux et la Photonique, 6 Boulevard du Maréchal Juin, 14050 Caen cedex, France.
CIMAP, UMR6252 CNRS-CEA-ENSICAEN-Université de Caen Basse-Normandie, 14032, France..
Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki, Greece.
Groupe de Cristallographie et de Simulation des Matériaux, Laboratoire de Physico-Chimie des Matériaux et Catalyse. Université Abderrahmane Mira, Beja?a (06000), Algérie..

DOI: 10.4236/mnsms.2013.34B003                

Abstract

We have carried out computer atomistic simulations, based on an efficient density functional based tight binding method, to investigate the core configurations of the 60°basal dislocation in GaN wurtzite. Our energetic calculations, on the undissociated dislocation, demonstrate that the glide configuration with N polarity is the most energetically favorable over both the glide and the shuffle sets.

Keywords

Gallium Nitride; 60°Basal Dislocation; Core Structure; Energy; Tight-binding; SCC-DFTB

Conflicts of Interest

The authors declare no conflicts of interest.

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