Thermal stability of standalone silicene sheet

3rd International Meeting on Silicene

Bocchetti, Virgile^1 ; Diep, H.T.^1 ; Enriquez, Hanna^2 ; Oughaddou, Hamid^2,3 ; Kara, Addelkader^4

Laboratoire de Physique Théorique et Modélisation, Université de Cergy-Pontoise, CNRS, UMR 8089, 2, Avenue Adolphe Chauvin, 95302 Cergy-Pontoise cedex, France^1

Institut des Sciences Moléculaires d'Orsay, ISMO-CNRS, Université Paris-Sud, Bâtiment 210, 91405 Orsay, France^2

Département de Physique, Bâtiment Neuville II, 5 Mail Gay-Lussac, 95031 Neuville sur Oise, Cergy-Pontoise cedex, France^3

Department of Physics, University of Central Florida, Orlando, FL, 32816, United States^4

关键词: 2-D systems;    Carbon sheets;    High temperature;    Isotropic potential;    Lennard Jones;    Low temperatures;    Tersoff potential;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/491/1/012008/pdf
DOI  :  10.1088/1742-6596/491/1/012008

来源: IOP

【 摘 要 】

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 Tmcalculated 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.