Band gap opening and optical absorption enhancement in graphene using ZnO nanocluster

Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn₁₂O₁₂ can open a band gap of 14.5 meV in graphene, increase its optical absorption by 1.67 times covering the visible spectrum which extends to the infra-red (IR) range, and exhibits a slight non-linear I–V characteristic depending on the applied bias. These findings envisage that a graphene/Zn₁₂O₁₂ heterostructure can be appropriate for energy harvesting, photodetection, and photochemical devices.