Position effects of single vacancy on transport properties of single layer armchair h-BNC heterostructure

Based on certain single layer armchair h-BNC heterostructures, six molecular devices with different positions of single vacancy atoms are investigated to explain the modulating process of negative differential resistance (NDR) behaviors and rectifying performance. The results show that NDR behaviors can be observed clearly with vacancy atoms near the interface of graphene nano-ribbon and BN nano-ribbon, and rectifying performance can be enhanced obviously when there are vacancy atoms in the moiety of the BN nano-ribbon. The first-principles analysis of the microscopic nature reveals that strength of electronic transmission, evolutions of molecular orbitals and distributions of molecular states are the intrinsic responses to these transport properties.