Field Effect and Local Gating in Nitrogen‐Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Graphene
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Dražić, Miloš S.
Tomović, Aleksandar Ž.
Jovanović, Vladimir P.
Article (Accepted Version)
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Functionalization of electrodes is a wide‐used strategy in various applications ranging from single‐molecule sensing and protein sequencing, to ion trapping, to desalination. We demonstrate, employing non‐equilibrium Green′s function formalism combined with density functional theory, that single‐species (N, H, S, Cl, F) termination of graphene nanogap electrodes results in a strong in‐gap electrostatic field, induced by species‐dependent dipoles formed at the electrode ends. Consequently, the field increases or decreases electronic transport through a molecule (benzene) placed in the nanogap by shifting molecular levels by almost 2 eV in respect to the electrode Fermi level via a field effect akin to the one used for field‐effect transistors. We also observed the local gating in graphene nanopores terminated with different single‐species atoms. Nitrogen‐terminated nanogaps (NtNGs) and nanopores (NtNPs) show the strongest effect. The in‐gap potential can be transformed from a plateau‐li...ke to a saddle‐like shape by tailoring NtNG and NtNP size and termination type. In particular, the saddle‐like potential is applicable in single‐ion trapping and desalination devices.
Keywords:Graphene / Nanogaps / Non‐equilibrium Green′s functions / Nitrogen‐terminated nanogaps (NtNGs) / Nitrogen‐terminated nanopores (NtNPs) / nanogap / nanopore / field effect / termination
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200053 (University of Belgrade, Institute for Multidisciplinary Research) (RS-200053)
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200017 (University of Belgrade, Institute of Nuclear Sciences 'Vinča', Belgrade-Vinča) (RS-200017)
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
- Swiss National Science Foundation (SCOPES project No. 152406)
- NanoTools for Ultra Fast DNA Sequencing (EU-214840)
- This is the peer reviewed version of the following article: Ivana Djurišić, Miloš S. Dražić, Aleksandar Ž. Tomović, Marko Spasenović, Željko Šljivančanin, Vladimir P. Jovanović, Radomir Zikic, ChemPhysChem, 2020, doi: 10.1002/cphc.202000771 which has been published in final form at https://doi.org/10.1002/cphc.202000771. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions
- The published version: https://cer.ihtm.bg.ac.rs/handle/123456789/4044
- The submitted version: https://cer.ihtm.bg.ac.rs/handle/123456789/4049