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