Computer simulation of electron states of the isoelectronic substitutional impurities in quantum wire of KCl with edge dislocation

The electron states of quantum wires KCl, KCl : Br, and KCl : I with an edge dislocations were investigated. The main problem was in study of dislocation influence on localized electron states connected with substitutional isoelectronic impurities Br⁻ and I⁻ in the neighborhood of edge dislocation line. The tight-binding semi-empirical band approximation, semi-empirical and non-empirical cluster approach were used. Semi-empirical calculations were carried out in framework of model [1,2]. Besides, the algorithms for electronic levels calculations of polar nanosystems with the partial self-consistency [3] were used. The computer simulation results lead to the conclusion that the substitutional isoelectronic impurity anions Br⁻ and I⁻ located near the dislocation line capture the holes more efficiently than in bulk of systems without dislocations.