DFT study of electronic and electrical properties of stana-silicene as a novel 2D nanomaterial

Abstract

In this paper, we reported a computational study of the 2-D nanomaterial (SnSi) as a possible new nanomaterial to be synthesized. This study is chiefly based on density functional theory calculation, which is implemented in the wien2k code. In fact, we calculated the electronic properties such as electronic band structures, band gaps, DOS, formation energy, and electrical conductivity of three types of monolayers Stana-Silicene; (SnSi, SnSi3, and SnSi7) with various concentrations (50%, 25%, and 12.5%) of the Sn and the Tin atoms. By computing the formation energy of these materials within various concentrations of the Sn atoms, we observed that the SnSi monolayer has more stability than SnSi3 and SnSi7. Another important result is that the electrical conductivity of SnSi depends on the concentrations of the Sn atoms. Indeed, it increases by increasing the concentration of the Sn atoms. By using various concentrations of the Tin atoms, we found out that all these nanomaterials behave as a semiconductor material within direct electronic band gaps.