Tunnable rectifying performance of in-plane metal–semiconductor junctions based on passivated zigzag phosphorene nanoribbons

Using first principles density functional theory, we perform a systematic study of the band structures of passivated zigzag phosphorene nanoribbons (ZPNRs) and the transport properties of in-plane metal–semiconductor junctions. It is found that the ZPNR passivated by H, Cl or F atoms is a semiconductor, and the ZPNR passivated by C, O or S atoms is a metal. Therefore, ZPNRs with different passivated atoms can be fabricated into an in-plane metal–semiconductor junction. The calculated current–voltage characteristics indicate that these in-plane metal–semiconductor junctions can exhibit excellent rectification behavior. More importantly, we find that the type of passivated atom plays a very important role in the rectification ratio of this in-plane metal–semiconductor junction. The findings are very useful for the further design of functional nanodevices based on ZPNRs.