A MOLECULAR DYNAMICS STUDY OF THE COOLING EFFECT AND THERMAL STABILITY ON MONOLAYER OF PENTA-SILICENE

Abstract

This paper investigates the cooling effect and thermal stability of novel 2D pentagonal symmetry of Si (penta-silicene) via molecular dynamics (MD) simulation method. Penta-silicene models are obtained through density-driven transition from amorphous phase. In order to survey the cooling effect of penta-silicene, similar cooling processes from 1000K to 300K were applied. Evolutions of structural and thermodynamic behaviors are found including total energy, radial distribution function (RDF), interatomic distance, and ring and bond-angle distributions. Thermal stability of penta-silicene models at 300K was verified by relaxation along with different defects depending on the degree of model compression. The result provided new insights into the regime of high-density phase in 2D materials.