Computer Simulation of Multilayer Nanoparticles of Elementary Semiconductors
539.2:004.414:541.128:004.414
Abstract
The paper presents the results of computer simulations of diamond-like silicon and germanium nanoparticles, as well as layered semiconductors of various nuclearities with alternating layers. In the work, 16 models of nanoparticles with the sizes of 3-3-3 elementary cells (е.с.) and 5-5-5 e.c. with different alternations of Si and Ge layers have been constructed.
The equilibrium parameters of bonded atom pairs in the crystal structure of the studied NEMS with different morphological structures are obtained using the non-local density functional method. The dependence of the energy of the studied nanoparticles on the size, composition, and the sequence of Si and Ge alternating layers is studied by the methods of molecular mechanics.
It is revealed that there are slight changes in the interatomic distance in semiconductor systems with a diamond-like structure and in the NEMS state. Systems with only Si atoms turned out to be energetically more stable than systems with only Ge atoms. The introduction of Ge atoms into Si-based systems reduces the thermodynamic stability of the particle, while it is vice versa for the Si atoms introduced into Ge-based systems. It is concluded that the appearance of the Si-Ge bonds in a nanoparticle stabilizes germanium particles and destabilizes silicon particles.
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