Computer Simulation of Stability of Nanoelectromechanical Chips Made from Semiconductor Compounds of Variable Composition ZnS1-xSex
Abstract
The paper presents a relaxation study of nanostructured compounds of variable composition ZnS1-xSex. The developed ZnS and ZnSe semiconductor nanoelectromechanical chips consist of 1,000 atoms of 5×5×5 unit cells in a sphalerite crystalline structure. Interatomic Zn – S and Zn – Se electromechanical pseudopotentials are calculated with an approximating quasiparticle density functional. Stability of nanochips of variable composition ZnS1-xSex is studied with a molecular mechanics method. It is shown that, generally, nanoelectromechanical chips formation in a matrix of ZnS1-хSeх sphalerite crystal leads to slight changes in the total energy and interatomic spacings. Formation of continuous substitutional solid solutions in the sub-lattice B6 of ZnS1-хSeх nanochips follows the Vegard’s Law quite well with minor deviations due to transformations of the second and the third coordination sphere in nanochips as a result of B6 component concentration changes. There is a predominant nonlinear destabilizing contribution with a positive deviation of the total energy for х = 0,25 and х = 0,75.
DOI 10.14258/izvasu(2016)1-02
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