Dislocation core energies of the 0° perfect, 60° perfect, 30° partial, and 90° partial dislocations in CdTe, HgTe, and ZnTe: A molecular statics and elasticity theory analysis

Although it is well known that dislocations degrade the electrical properties of devices based on II-VI materials, there a profound lack knowledge regarding these dislocations. Molecular statics simulations were used to study 0° perfect, 60° 30° partial, and 90° partial in CdTe, HgTe, ZnTe. The core energies determined for different possible structures using Stillinger-Weber potential. results show perfect dislocation energetically more stable shuffle planes compared glide planes. For other studied, α configuration always has lower energy than β configuration. configuration, however, opposite true where difference between single-periodic double-periodic reconstruction was also investigated potential only able predict correctly energetics with while rest are disagreement previous ab-initio studies semiconductor materials.