▎ 摘　　要

The density functional theory is performed to investigate the energy band structure, effective mass and carrier mobility of Graphene/ZnO (G/ZnO) heterojunction. The intrinsic G/ZnO heterojunction has higher electron mobility (4.323 m(2)/V.s) as compared to Graphene and ZnO. The adsorption of H2O and O-2 molecules significantly reduces the carrier mobility of the G/ZnO heterojunction. Then, the number of H2O and O-2 molecules is changed from 1 to 4. The results show that electron mobility of the G/ZnO heterojunction increase with increasing number of H2O, but the opposite is true for O-2. Therefore, both strain and external electric field (E-ext) are used to regulate the electronic properties. The carrier mobility are significantly enhanced under appropriate E-ext. In this work, under the strain and E-ext, the calculation about the adsorption of H2O and O-2 will play an important role in monitoring the stability of G/ZnO heterojunction based microelectronic devices in the external environment.