Electronic transport properties of graphyne and its family

•The zigzag graphyne family structure displays semi-conductive characteristic.•The armchair graphyne family structure displays metallic characteristic.•With the length of C links increasing, the conductivity of graphyne family decreases.•The zigzag GNR-graphdiyne heterojunction shows superior rectification behavior. Using the non-equilibrium Green’s function method together with the density-functional theory, the electronic transport properties of graphyne and its family have been studied. Unlike graphene, the graphyne and its family display semi-conductive characteristic along zigzag direction and metallic characteristic along armchair direction. The transport properties of graphyne and its family are associated with the length of C link in their structures. With the length of C link increasing, the electrical conductivity decreases. In addition, both the zigzag and armchair graphdiyne nanoribbons display semi-conductive characteristic. The armchair graphene–graphdiyne nanoribbon heterojunction displays symmetrical semi-conductive characteristic. However, the zigzag graphene–graphdiyne nanoribbon heterojunction shows asymmetrical metallic characteristic and displays the superior rectification behavior. Comparison with the previous studies, it can be found that the heterojunction constructed with metallic and semi-conductive nanoelements which behave distinct electronic structures can display the rectification behavior, and it can open up opportunities for design of nanodevices.