Simulation of the Crystal Structure of GelSimCn Compounds and the Study of Their Electronic Structure

Abstract

Hypothetical crystals GeSiC₂, Ge₂SiC, and GeSi₂C with an ordered arrangement of Ge, Si, and C atoms in the cationic and anionic sublattices of the chalcopyrite crystal structure are studied using the density functional theory. Lattice parameters of equilibrium states are obtained by geometry optimization of the crystals, stability of these states is established. Energy band structures, densities of states, and distribution maps of valence electron charges are obtained. The features of chemical bonding associated with different occupations of cationic and anionic sublattices by Ge, Si, and C atoms in the chalcopyrite structure are revealed.