Features of adsorption of silicon on TiN(111) compound in presence of substitution impurities Al and Ta: first principle calculations

Abstract

We present the results of an ab initio study of silicon adsorption on the (111) surface of TiN with NaCl structure in the presence of substitutional impurities Al and Ta. All possible symmetric non-equivalent positions of the silicon atom on the (111) surface with titanium and nitrogen terminations were considered, and the binding energy of the silicon atom in these positions was calculated. The most energetically favorable positions for adsorption on the considered (111) surface were determined