Ab initio study on the effects of MoO3 molecule on graphene clusters

We study the electronic and spintronic properties of graphene clusters with a MoO3 molecule using density functional theory (DFT). The equilibrium distance between the MoO3 molecule and graphene cluster is calculated by minimizing the cohesive energy. It is shown that the MoO3 molecule acts as a p-type dopant in graphene clusters and has no spin effect on it. The band gap energy of graphene cluster with MoO3 molecule is calculated and shown that the band gap energy increases with decreasing the cluster size. The graphene cluster with MoO3 molecule can detect light with lower energy or longer wavelength relative to the graphene cluster with greater oscillator strengths. The results of this study can be used in nanoelectronic devices.