Tuning the Electronic Structures and Transport Properties of Zigzag Blue Phosphorene Nanoribbons

In recent years, single-element 2-D atom crystal materials have aroused extensive interest in many applications. Blue phosphorus, successfully synthesized on Au (111) substrate by molecular beam epitaxy not long ago, shows unusual geometrical and electronic structures. We investigate the electronic structures and transport properties of zigzag blue phosphorene nanoribbons (ZBPNRs) by using a first-principles method, which can be obviously tuned via different groups (i.e., -H, -O, and -OH) passivation on both edges. The ZBPNRs-H and ZBPNRs-OH present a wide-gap semiconductor property, while the ZBPNRs-O are metallic. Interestingly, the current–voltage ( ${I}$ – ${V}$ ) curves of ZBPNRs-O show a negative differential resistive (NDR) effect, which is independent on the ribbon width. The electric current through the ZBPNRs-O mainly flows along both the outside zigzag phosphorus chains through the P-P bond current. By modifying both the edges with various functional groups, the ZBPNRs can display some important functional characteristics and become a candidate of NDR devices.