Effect of N doping and Stone-Wales defects on the electronic properties of graphene nanoribbons |
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| Authors: | H. Zeng J. Zhao J. W. Wei H. F. Hu |
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| Affiliation: | (1) College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei, 434023, China;(2) Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA;(3) Department of Electrical and Computer Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA;(4) Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA;(5) Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou, Zhejiang, 310027, China;(6) College of Mathematics and Physics, Chongqing University of Technology, Chongqing, 400054, China |
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| Abstract: | The effects of nitrogen substitutional doping in the Stone-Wales (SW) defect on the electronic transport properties of zigzag-edged graphene nanoribbon (ZGNR) are studied by using density functional theory combined with nonequilibrium Green’s function. The transformation energies of all doped nanostructures are evaluated in terms of total energies and, furthermore, it is found that the impurity placed on the center of the ribbon is the most energetically favorable site. Nitrogen substitution gives rise to a complete electron backscattering region in doped configurations, and the location of which is dependent on the doping sites. The electronic and transport properties of doped ZGNRs are discussed. Our results suggest that modification of the electronic properties of ZGNR with topological defects by substitutional doping might not be significant for some doping sites. |
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