Thermal stability of standalone silicene sheet

Abstract

Extensive Monte Carlo simulations are carried out to study thermal stability of an infinite standalone silicon sheet. We used the Tersoff potential that has been used with success for silicon at low temperatures. However, the melting temperature $T_m$ calculated with the original parameters provided by Tersoff is too high with respect to the experimental one. Agrawal, Raff and Komanduri have proposed a modified set of parameters to reduce $T_m$. For comparison, we have used these two sets of parameters to study the stability and the melting of a standalone 2D sheet of silicon called "silicene", by analogy with graphene for the carbon sheet. We find that 2D crystalline silicene is stable up to a high temperature unlike in 2D systems with isotropic potentials such as Lennard-Jones. The differences in the obtained results using two sets of parameters are striking.