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Известия
Izvestiya of Altai State
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1(89)2016
  PHYSICAL SCIENCE

S.A. Beznosyk, Yu.V. Terentyeva, S.A. Pridchina

Computer Simulation of Stability of Nanoelectromechanical Chips Made from Semiconductor Compounds of Variable Composition ZnS1-xSex

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

Key words: semiconductor, nanoelectromechanical chip, variable composition compounds, zinc sulfide, zinc selenide, density functional theory, computer simulation

Full text at PDF, 954Kb. Language: Russian.

BEZNOSYK S.A.
Altai State University (Barnaul, Russia)
E-mail: bsa1953@mail.ru

TERENTYEVA Yu.V.
Altai State University (Barnaul, Russia)
E-mail: zyv1985@mail.ru

PRIDCHINA S.A.
Altai State University (Barnaul, Russia)
E-mail: svetik_pridchina@mail.ru

 

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