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Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons

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Abstract

The electronic properties of the graphene nanoribbons (GNR) with armchair chirality were studied using the density functional theory (DFT) combined with non-equilibrium green’s function method (NEGF) formalism. The role of donor and acceptor dopants of nitrogen and boron was studied separately and also in the situation of co-doping. The charge density, electronic density of states (DOS), and transmission coefficient at different bias voltages are presented for comparison between pure and doped states. It was found that this doping plays the main role in the distortion of the GNR lattices for cases of B and N as it affects straightly on the DOS and transmission coefficient of the systems under study. The band structure of edge was engineered by differently selecting the doping positions of B, N, and B-N hexagonal rings and it was found that there are significant changes in the electronic properties of these systems due to doping. This study can be used for developing GNR device based on doping B and N atoms.

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Authors and Affiliations

  1. Department of Physics, Faculty of Sciences, Golestan University, Gorgan, Iran

    Masoud Javan & Roza Jorjani

  2. Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran

    Ali Reza Soltani

Authors
  1. Masoud Javan
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  2. Roza Jorjani
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  3. Ali Reza Soltani
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Correspondence to Masoud Javan.

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Javan, M., Jorjani, R. & Soltani, A.R. Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons. J Mol Model 26, 64 (2020). https://doi.org/10.1007/s00894-020-4307-x

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