Thermal stability of standalone silicene sheet

Virgile Bocchetti,Addelkader Kara,Hamid Oughaddou,H T Diep,Hanna Enriquez

doi:10.1088/1742-6596/491/1/012008

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 Tm 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 Tm. 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.

Highlights

Physics of 2D systems has been spectacularly developed during the last 30 years both experimentally and theoretically due to numerous applications in nanotechnology
Concluding remarks In this paper, we studied the behavior of an infinite standalone silicene sheet
We have shown that the 2D honeycomb structure is stable up to high temperatures with the Tersoff potential

Summary

Introduction

Physics of 2D systems has been spectacularly developed during the last 30 years both experimentally and theoretically due to numerous applications in nanotechnology. Graphene is a Carbon sheet of one-atom layer thickness with large lateral size (up to a dozen of micrometers) discovered in 2004 [2, 3]. It has striking properties which can be applied in many domains such as optical materials, electronic materials, terahertz technology and spintronics. Intensive research activities are being carried out to incorporate graphene into devices for applications to exploit the novel properties of this unique nanomaterial

Model and Monte Carlo method

The Monte Carlo algorithm

Results and discussion