Real-space pseudopotential calculations for graphene dots embedded in hexagonal boron nitride |
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| Authors: | ZhaoHui Huang James R Chelikowsky |
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| Institution: | 1. Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78735, United States;2. Department of Physics, The University of Texas at Austin, Austin, TX 78735, United States;3. Department of Chemical Engineering, The University of Texas at Austin, Austin, TX 78735, United States;1. College of Information Engineering, Huangshan University, Huangshan 245041,China;2. Key Laboratory of Radar Imaging and Microwave Photonics, Ministry of Education, College of Electronic and Information Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;1. Research Institute for Applied Physics and Astronomy, University of Tabriz, Tabriz 51665-163, Iran;2. School of Electrical, Electronic and Computer Engineering, The University of Western Australia, Crawley, WA 6009, Australia |
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| Abstract: | A major challenge for graphene-based applications is the creation of a tunable electronic band gap as would be present for traditional semiconductor alloys. Since hexagonal boron nitride has a very similar lattice structure to graphene, it is a natural candidate for modifying the electronic structure of graphene by forming a hybrid phase sheet containing domains of graphene and hexagonal boron nitride, as has been done experimentally. Here we investigate the properties of such hybrid sheets using pseudopotential-density functional theory implemented in real space. We find for a graphene dot comparable in size to those observed in experiment, the band gap of the sheet is not significantly modified. |
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