Electrical properties regulation of MoS3(1-x)F3x/graphene heterojunctions by asymmetric F doping

Inhalt:
The interfacial bonding of MoS3(1-x)F3x/graphene heterojunctions and the effect of asymmetric F atoms doping on the electrical properties of heterojunctions were studied by using a dispersion-corrected plane wave ultrasoft pseudopotential method. Studies have shown that a stable stack structure of vdW bond can be formed between MoS2 and graphene, and F atoms can also be stably doped. Through energy band structure calculation, it is found that the coupling of MoS2 and graphene leads to the transformation of MoS2 into an n-type semiconductor, the conversion of graphene into a p-type system with a small band gap, and the F atoms further enhances the system activity. What is more, through density of states analysis, F atoms improve the contribution of Mo 4d orbital to the conduction band of the heterojunction, and it increases with the addition of concentration. These provide rational evidence for the asymmetric dopant concepts to design and fabricate MoS2-based nanoelectronics.