▎ 摘　　要

Based on density functional theories, we have investigated the nanostructure in which boron and nitrogen co-doped carbon nanotube (CNT)/graphene (GR) were connected by an oxygen molecular. The geometry structure and electronic properties of the system were calculated carefully. The band structures indicate that the impurity state of oxygen transfer the semiconducting co-doped carbon nanotube/graphene into a semimetallic composite material. The results show that the connection can be achieved with energy release under a wider range of distance between the nanotube and graphene. It indicates that the connection between the nanotube and the graphene might be a self-assemble process.