Open AccessComparison of adsorbing NO2 in boron and phosphorus doped graphene/ZnO heterojunction
Author(s) -
Yanxin Jin,
Jijun Ding,
Hạixia Chen
Publication year - 2021
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/1040/1/012018
Subject(s) - heterojunction , graphene , adsorption , materials science , monolayer , doping , density functional theory , boron , chemical engineering , nanotechnology , optoelectronics , computational chemistry , chemistry , organic chemistry , engineering
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 T O 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 NO 2 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.