Abstract
The recently synthesized two-dimensional C2N-h2D 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 C2N-h2D nanoribbon (AC2NNR) is quite sensitive to edge modification. Edge unmodified and H-modified AC2NNRs 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 AC2NNRs all exhibit forward-blocking and reverse-conducting rectifying diode behaviors, and the maximum rectification ratio reaches an incredible value of 1010, showing good application prospects.
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