COMPUTER SIMULATION OF QUANTUM NEMS STABILITY OF MANGANESE-DOPED ZINC-SILICON DIARSENIDE MORPHOLOGICAL MODIFICATIONS
In this paper the results of ternary semiconductor compounds AIIBIVCV2 nanoparticles having a chalcopyrite structure and doped with transition metals is described using the example of manganese doped zinc-silicon diarsenide. The exceptional combination of magnetic and semiconductor properties, the possibility to combine the electron charge and spin characteristics simultaneously, as well as structural compatibility with materials of electronic technology makes such compounds suitable for widespread use in nanoelectronics and the developing field of spintronics. However, with an increase in the concentration of the dopant, such materials lose their semiconducting properties due to changes in the spatial coordination of atoms and the structure rearrangement. There is need in known values of the crystal lattice parameters and atom coordinates in the chalcopyrite crystal structure to construct accurate geometric models of manganese-doped zinc-silicon diarsenide nanoparticles. Using the non-local orbital-shell density functional, the equilibrium parameters of the interatomic bonding in the crystal structure of the nanoelectromechanical systems under study with different morphological structures were obtained. The dependencies of changes in the energy of zinc-silicon diarsenide nanoparticles on their morphological structure and the content of manganese atoms were studied using molecular mechanics methods. It is shown that the introduction of manganese atoms into the nanoparticle composition makes a stabilizing energy contribution for particles with dimensions 20*20*1, 20*10*2, 20*5*4, 20*4*5, 20*2*10, 20*1* 20, 5*2*40 u.c. at the Mn content x = 0,25 (which corresponds to 5,7 weight %), and for the structure 1*10*40 u.c. at x = 0,50 (which corresponds to 11,5 weight %), and a destabilizing contribution when the specified concentrations are exceeded.