Study of electronic and mechanical properties of SiC monolayer

This article is a combination of two parts. The first part of the calculations was performed with the aim of investigating the electronic properties of monolayer silicon carbide based on density functional theory and implementation of Wien۲k computational code. The results of this section show that this nanostructure is a semiconductor with a direct gap of ۲.۳۹ eV along the K path, which is in good agreement with other research in this field, and this confirms the accuracy of the calculations. The second part of t he calculations was performed with the aim of investigating the mechanical properties of silicon carbide monolayer based on the molecular dynamics method and the implementation of the Lammps code and also with three different types of inter-atomic potentials (Tersoff, Vashishta and Meam). The results of this section include the report of stress and strain fracture values and Young's modulus for this material, which while comparing with other research works in this field, shows that the two potentials of Vashishta and Tersoff better describe the mechanical properties of silicon carbide.

کلیدواژه ها:

SiC monolayer ، density functional theory ، molecular dynamics simulations ، electronic properties ، mechanical properties