Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons
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ORIGINAL PAPER
Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons Masoud Javan 1 & Roza Jorjani 1 & Ali Reza Soltani 2 Received: 4 November 2019 / Accepted: 22 January 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
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. Keywords Graphene nanoribbon . Quantum transmission . Nitrogen and boron doping
Introduction Science moves toward the miniaturization of electronic devices and this route is limited to physical and geometrical characteristics of materials. Innovations in equipment designing and combination of new materials allow this miniaturization to be continued [1]. In two recent decades, different kinds of nanostructures based on carbon like buckyballs, nanotubes, and graphene have attracted much attention [2, 3]. Graphene is a special material because of its unique electronic properties such as linear dispersion around Dirac point and zero band gap. Some of the interesting behaviors of graphene which have been experimentally discovered make it an appropriate material for constructing electronic, magnetic, and optical devices [4, 5]. Graphene nanoribbon (GNR) is a piece of graphene which is restricted in one dimension. Electronic properties of
* Masoud Javan [email protected]; [email protected] 1
Department of Physics, Faculty of Sciences, Golestan University, Gorgan, Iran
2
Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran
these ribbons are dependent on width and symmetry of edges [6]. GNRs according to the shape of their edges are classified in two common groups: armchair and zigzag forms. Quantum mechanical properties of GNRs like wave function are influenced by these groups from different aspects. Wave functions related to the valence and conduction bands of zigzag graphene nanoribbons (ZGNRs) are concentrated in edges. Also edge atomic relaxation states have huge effect on their band structure properties. These edge electronic states can be adjusted by an external electric field along the wi
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