Abstract
As a new two-dimensional material, the adsorption properties of the graphene-like ZnO monolayer (ZnO-ML) have been investigated in our previous work. In this paper, the heterojunction are constructed using ZnO-ML and doped graphene. The electronic and adsorption properties of the boron doped graphene/ZnO (B-G/ZnO) and phosphorus doped graphene/ZnO (P-G/ZnO) heterojunction are investigated based on density functional theory (DFT). Firstly, the B-G/ZnO and P-G/ZnO heterojunction are constructed and their structures are optimized. Then, according to the comparison of adsorption energy and adsorption height, the most stable adsorption configurations are obtained. They are the T and TO site corresponding to the B-G/ZnO and P-G/ZnO heterojunction, respectively. Finally, in order to further explore the adsorption mechanism between the heterojunction and NO2 molecule, the band structure, density of states (DOS) and the partial density of states (PDOS) in B-G/ZnO and P-G/ZnO heterojunction are compared. These results can provide more theoretical support for the adsorption properties of heterojunction based on the ZnO-ML.
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