Applicability of molecular statics simulation to partial dislocations in GaAs

• Published in: Solid state communications 2020-07, Vol.314-315, p.113927, Article 113927
• Main Authors: Riedl, Thomas, Lindner, Jörg K.N.
• Format: Article
• Language: English
• Subjects: A. Semiconductors; C. Defect structure; C. Dislocations; C. semi-empirical atomistic calculation
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2020.113927

The suitability of empirical potential molecular statics (MS) simulations to provide an approximate structural description of 90° glide set partial dislocation cores in GaAs is analyzed. This is of interest for investigation of the properties of dislocated nanostructures, which are too large for density functional theory simulations. In the MS method the atomic positions are iteratively relaxed by energy minimization, by using a Tersoff potential parametrization appropriate for nanostructures. We show that for the Ga terminated partial the resulting bond lengths of the atoms in the dislocation core agree within 5–10% with those of previous density functional theory studies, whereas a significant discrepancy appears in the case of the As terminated partial. •Accuracy of Tersoff potential based simulations of dislocations depends on their type.•Reasonable description of Ga terminated 90° partial dislocation core in GaAs.•Inaccurate description of As terminated 90° partial dislocation core in GaAs.