Molecular dynamics simulations of ion beam irradiation on graphene/MoS2 heterostructure

Abstract The interaction between ion irradiation and two-dimensional (2D) heterostructures is important for the performance modulation and application realization, while few studies have been reported. This paper investigates the influence of Ar ion irradiation on graphene/MoS 2 heterostructure by using molecular dynamics (MD) simulations. The generation of defects is studied at first by considering the influence factors (i.e., irradiation energy, dose, stacking order, and substrate). Then uniaxial tensile test simulations are conducted to uncover the evolution of the mechanical performance of graphene/MoS 2 heterostructure after being irradiated by ions. At last, the control rule of interlayer distance in graphene/MoS 2 heterostructure by ion irradiation is illustrated for the actual applications. This study could provide important guidance for future application in tuning the performance of graphene/MoS 2 heterostructure-based devices by ion beam irradiation.