Molecular rectification modulated by alternating boron and nitrogen co-doping in a combined heterostructure of two zigzag-edged trigonal graphenes

•Heterostructure consists of two graphenes with born and nitrogen co-doping.•Heterostructure show rectifying properties.•Forward rectifying performance is observed for NH and NB pairs.•Reverse rectifying feature is found for BH pair.

The rectifying properties of a heterostructure combined with two trigonal graphenes are investigated by first-principles approach. The graphenes have left (left and right) vertical benzenes substituted with alternating nitrogen and boron atoms. The results indicate that co-doping atoms have distinct influences on the rectifying performance of such devices. When the left trigonal graphene is doped and two trigonal graphenes are bound through a BH pair, a reverse rectifying behavior can be observed. However, a forward rectifying behavior is observed when they are bound through an NH (NB) pair. The rectifying effect is more prominent for the NB pair.