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.
Highlights
Wurtzite GaN layers were initially grown along the [0001] direction, called polar direction [1]
For the 60°basal dislocation, we have considered four core configurations: a shuffle configuration with nitrogen polarity (60°-SN), a shuffle configuration with gallium polarity (60°-SGa), a glide configuration with a gallium polarity (60°-GGa) and a glide configuration with nitrogen polarity (60°-GN)
In the following we will present and discuss our results concerning the atomic description of the previous core configurations and their energetics
Summary
Wurtzite GaN layers were initially grown along the [0001] direction, called polar direction [1] This led to the fabrication of optoelectronic devices, based on heterostructures, which are strongly affected by spontaneous and piezoelectric polarization effects [2]. If the growth direction is [0001], i.e. the polar direction, the threading dislocations are perfect prismatic. During the last decade, threading prismatic dislocations were extensively investigated in gallium nitride, at both experimental and theoretical levels [4]. For these dislocations, models for their core structures were proposed and their impact on the electronic properties of. We have carried out computer atomistic simulations to investigate the core configurations of the 60°basal dislocation in GaN wurtzite
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