ELECTRONIC, OPTICAL AND MECHANICAL PROPERTIES OF GRAPHENE/MoS2 NANOCOMPOSITE
Keywords:Graphene/MoS2 nanocomposite, two-dimensional materials, DFT calculations
In this work, we construct an ultrathin graphene/MoS2 nanocomposite and investigate systematically its electronic, optical and mechanical properties using first-principles calculations based on density functional theory. Our results show that graphene and MoS2 layers in their corresponding graphene/MoS2 nanocomposite are bonded mainly via the weak van der Waals forces, which are not enough to modify the intrinsic properties of the constituent monolayers, thus the electronic properties are well preserved. Moreover, the optical and mechanical properties of the graphene/MoS2 nanocomposite are enhanced as compared with those of individual constituent graphene and MoS2 monolayers. The maximum of absorption intensity can reach up to 2.5×105 cm-1. Moreover, the Young’s modulus of nanocomposite increases up to 487.2 N/m2. These findings demonstrate that the formation of the graphene/MoS2 nanocomposite could effectively be used to enhance the electronic, optical and mechanical performances of both graphene and MoS2 monolayers.