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First-Principles Investigations of N-Vacancy Induced Zigzag Boron Nitride Nanoribbons for Nanoscale Resonant Tunneling Applications

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Abstract

The structural, electronic, and transport properties of zigzag boron nitride nanoribbons (ZBNNRs) with nitrogen-vacancy (N-vacancy) at the center (N-V@C), at the edge (N-V@E), and at the center as well as edge (N-V@CE) are investigated. This work deploys density functional theory (DFT) along with non-equilibrium Green's function (NEGF) formalism. Present DFT-based calculations reveal that a metallic/semiconducting nature can be obtained in N-vacancy ZBNNRs via selective H-passivation. The most structurally stable structure in N-vacancy ZBNNRs is observed for HBN-NV\(_{E}\) irrespective of ribbon width. The current–voltage characteristics of pristine, bare, and N-vacancy ZBNNRs devices demonstrated that the bare ZBNNRs exhibit maximum current as compared to the N-vacancy ZBNNRs device under low bias. This is because the vacancy defect breaks the edge states and produces some localized defect-induced states, which suppress the electron transmission and reduces current to get a better \(I_{\mathrm{P}}/I_{\mathrm{V}}\) (peak to valley current ratio PVCR) ratio. It is worth mentioning here that even negative differential resistance (NDR) with a sufficiently high \(I_{\mathrm{P}}/I_{\mathrm{V}}\) ratio has also been observed for BNH-NV\(_{E}\) of the order of 10\(^{10}\) in both positive and negative biasing. The observed NDR effect suggests that selective H-passivation in N-vacancy ZBNNRs has immense potential applications for nanoscale NDR devices.

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Authors and Affiliations

  1. Microelectronics and VLSI Lab, National Institute of Technology, Patna, 800005, India

    Saurabh Kharwar & Sangeeta Singh

  2. 2-D Materials Research Laboratory, Discipline of Physics, Indian Institute of Information Technology, Design and Manufacturing, Jabalpur, 482005, India

    Neeraj K. Jaiswal

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  1. Saurabh Kharwar
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Kharwar, S., Singh, S. & Jaiswal, N.K. First-Principles Investigations of N-Vacancy Induced Zigzag Boron Nitride Nanoribbons for Nanoscale Resonant Tunneling Applications. J. Electron. Mater. 50, 5664–5681 (2021). https://doi.org/10.1007/s11664-021-09096-z

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