Edge modification induced giant rectification effect in armchair C2N-h2D nanoribbons

Abstract The recently synthesized two-dimensional C 2 N- h 2D material has received extensive attention due to its similar honeycomb structure with graphene as well as uniform distribution of nitrogen atoms and holes. We perform first-principles calculations and find that armchair C 2 N- h 2D nanoribbon (AC 2 NNR) is quite sensitive to edge modification. Edge unmodified and H-modified AC 2 NNRs are direct band gap semiconductors, while O-modified becomes an indirect band gap semiconductors. Interestingly, when both edge and sub-edge are modified with H or O atoms, it turns into a metal. Metal-semiconductor heterojunctions constructed from property-distinctive AC 2 NNRs all exhibit forward-blocking and reverse-conducting rectifying diode behaviors, and the maximum rectification ratio reaches an incredible value of 10 10 , showing good application prospects.