Effects of heteroatom (boron or nitrogen) substitutional doping on the electronic properties of graphene nanoribbons |
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| Authors: | Zhiyong Wang Jianrong Xiao Xinyu Li |
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| Institution: | 1. Department of Integrated Systems Engineering, The Ohio State University, 1971 Neil Avenue, Columbus, OH 43210, USA;2. Department of Mechanical Engineering and CAMMI – Center for Advanced Materials and Manufacturing Innovation, University of New Hampshire, 33 Academic Way, Durham, NH, 03824, USA;1. School of Microelectronic Engineering, Universiti Malaysia Perlis, Pauh Putra Campus, 02600 Arau, Perlis, Malaysia;2. Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, 01000 Kangar, Perlis, Malaysia;3. School of Bioprocess Engineering, Universiti Malaysia Perlis, 02600 Arau, Perlis, Malaysia |
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| Abstract: | The electronic properties of graphene nanoribbons (GNRs) with heteroatom (boron or nitrogen) substitutional doping at different sites are investigated by performing first-principles calculations based on density functional theory. The calculated results show that boron substitutional doping changes the conducting characteristics of GNRs to half-metallic. In contrast, nitrogen substitutional doping results in retention of the half-metallic characteristics of GNRs. It is predicted that the theoretical results may be valuable to the design of GNR-based spintronics devices. |
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