Elastic Properties and Fracture Analysis of Perfect and Boron-doped C2N-h2D Using Molecular Dynamics Simulation

Abstract

<em> This paper explores the mechanical properties and fracture analysis of C2N-h2D single-layer sheets using classical molecular dynamics (MD) simulations. Simulations are carried out based on the Tersoff potential energy function within Nose-Hoover thermostat algorithm at the constant room temperature in a canonical ensemble. The influences of boron (B) doping on the mechanical properties, i.e. Young's and bulk moduli and ultimate strength and strain of C2N-h2D single-layer sheets are studied and the effects of size and doping percentage on the aforementioned properties are explored. The results demonstrate lower strength and stiffness of C2N-h2D single-layer sheets compared to graphene. It is also demonstrated that unlike the strength of C2N-h2D single-layer sheet, the stiffness of C2N-h2D single-layer sheet is larger than that of silicene nanosheet. In addition, it is observed that doping of B atoms on C2N-h2D single-layer sheets intensely reduces the mechanical properties, whereas this reduction increases by rising the percentage of B-doping. Furthermore, the fracture process of C2N-h2D and B-doped C2N-h2D single-layer sheets is illustrated.</em>