High rectifying performance of armchair C[formula omitted]N heterojunction based on the interface between pristine and H-passivated nanoribbons

Abstract

Two-dimensional polyaniline with a C3N 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 C3N nanoribbons (AC3NNRs) without and with H-passivation. The results show that the pristine AC3NNRs 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 AC3NNR-based heterojunction shows good rectification behavior. The average rectification ratio (RR) can reach up to 103 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 104 under bias voltages in the range from 0.25 to 0.4 V, with a boosted maximum of up to 105 at 0.35 V. The findings of this work may be helpful in the design of functional nanodevices based on AC3NNRs in the future.