The 60° basal dislocation in wurtzite GaN: Energetics, electronic and core structures

被引：12
作者：
Belabbas, I. [1 ]
Chen, J. [2 ]
Komninou, Ph. [3 ]
Nouet, G. [4 ]
机构：
[1] Univ Abderrahmane Mira, Grp Cristallog & Simulat Mat, Lab Physicochim Mat & Catalyse, Bejaia 06000, Algeria
[2] UMR6252 CNRS CEA ENSICAEN Univ Caen Basse Normand, CIMAP, F-14032 Caen, France
[3] Aristotle Univ Thessaloniki, Dept Phys, GR-54124 Thessaloniki, Greece
[4] Ctr Rech Ions Mat & Photon, F-14050 Caen, France
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 79卷
关键词：
Gallium nitride; 60 degrees Basal dislocation; Core structure; Electronic structure; Energy; Tight-binding; SCC-DFTB; GALLIUM NITRIDE; EDGE DISLOCATION; TIGHT-BINDING; CONFIGURATIONS; GROWTH; ENERGY;
D O I：
10.1016/j.commatsci.2013.05.038
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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 degrees basal dislocation in GaN wurtzite. Our energetic calculations demonstrate that the glide configuration with N polarity is the most energetically favorable over both the glide and the shuffle sets in nitrogen-rich growth conditions. However, in the case of gallium-rich growth conditions, the shuffle configuration with gallium polarity becomes the most favorable. Otherwise, we found that all the four configurations of the 60 degrees basal dislocation introduces both shallow and deep states but the glide configuration with N polarity, which introduce only shallow states. (C) 2013 Elsevier B. V. All rights reserved.
引用
收藏
页码：118 / 124
页数：7
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