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

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Timoshenko, Yury K.^1 ; Shunina, Valentina A.^2 ; Shashkin, Alexander I.^1

Voronezh State University, Universitetskaya pl. 1, Voronezh

394006, Russia^1

Voronezh State Technical University, Moscow Avenue 14, Voronezh

394026, Russia^2

关键词: Cluster approach;    Dislocation lines;    Electronic levels;    Isoelectronic impurities;    Isoelectronic substitutional impurities;    Localized electrons;    Self-consistency;    Semi-empirical calculation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012050/pdf
DOI  :  10.1088/1742-6596/574/1/012050

来源: IOP

【 摘 要 】

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.