High rectifying performance of armchair C3N heterojunction based on the interface between pristine and H-passivated nanoribbons

Two-dimensional polyaniline with a C 3 N structure is a newly fabricated layered material that is expected to have fascinating electronic, thermal, mechanical, and chemical properties. By performing first -principles calculations based on density functional theory and the nonequilibrium Green's function, we first perform a stoichiometric study of the energy bands of armchair C 3 N nanoribbons (AC 3 NNRs) without and with Hpassivation. The results show that the pristine AC 3 NNRs are metals, whereas the H-passivated nanoribbons are either direct or indirect band gap semiconductors with different edge configurations. Interestingly, additional transport calculations demonstrate that the AC 3 NNR-based heterojunction shows good rectification behavior. The average rectification ratio (RR) can reach up to 10 3 under voltage bias within the range from 0.2 to 0.4 V. In particular, extending the length of the scattering region in the heterojunction, which leads to a reduction in the current passing through the junction, allows the RR to be enlarged obviously. The average value of RR increases to a magnitude of the order of 10 4 under bias voltages in the range from 0.25 to 0.4 V, with a boosted maximum of up to 10 5 at 0.35 V. The findings of this work may be helpful in the design of functional nanodevices based on AC 3 NNRs in the future.