Investigating the mechanical properties of graphene and silicene and the fracture behavior of pristine and hydrogen functionalized silicene

In this paper, we obtain mechanical properties of monolayer graphene, bilayer graphene and silicene with the aid of molecular dynamics simulation. Thus, the reason for mechanical behavior of these materials is analyzed. For this purpose, first we perform the stress–strain analysis for each structure under tension loading and then we calculate Young’s modulus, tensile strength, and fracture strain of these structures. It is shown that tensile strength of bilayer graphene sheet of type aa is more than type ab and monolayer graphene. Moreover, it is shown that the tensile strength of silicene sheet is less than mono and bilayer graphene. We also investigate the impact of hydrogen functionalization on the mechanical properties of silicene. Hence we consider two situations of random and patterned distribution of hydrogen coating on a silicene sheet. The results indicate that the mechanical properties of the silicene are degraded as a result of functionalizing with hydrogen atoms. It is also revealed that the distribution method of hydrogen atoms affects the strength and fracture strain of hydrogen functionalized silicene.