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Electronic properties of C-doped boron nitride nanotubes studied by first-principles calculations
Affiliation:1. Mathematics Department, Faculty of Science, Sohag University, Egypt;2. Mathematics Department, Faculty of Science, Taif University, Taif, Saudi Arabia;3. Al Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Department of Physics, Riyadh, Saudi Arabia;4. The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, Miramare-Trieste, Italy;5. Department of Physics, McGill University, Montreal, Canada H3A 2T8;6. University of Science and Technology at Zewail City, Sheikh Zayed District, 12588, 6th of October, Egypt;1. Departamento de Física, Universidad Nacional de Colombia, A. A. 5997 Bogotá, Colombia;2. Instituto de Física, Universidade Federal Fluminense (UFF). Avenida litorânea s/n, CEP: 24210-346 Niterói, Rio de Janeiro, Brazil;1. Department of Physics, Urmia Branch, Islamic Azad University, Urmia, Iran;2. Department of Solid State Physics, Yerevan State University, Al. Manookian 1, 0025 Yerevan, Armenia;1. Department of Physics and Laboratory of Materials Physics, Zhengzhou University, Zhengzhou 450052, People׳s Republic of China;2. Department of Physics and Solar Energy Research Center, Pingdingshan University, Pingdingshan 467000, People׳s Republic of China;3. Department of Physics, Anyang Normal University, Anyang 455000, People׳s Republic of China;1. Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, People''s Republic of China;2. University of Chinese Academy of Sciences, Beijing 100049, People''s Republic of China
Abstract:The geometry and electronic structure of C-doped BNNTs are investigated using the hybrid Heyd–Scuseria–Ernzerhof. The van Hove singularity (vHs) peaks split in density of states (DOS) The impurity states decrease the bandgap.
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  • Keywords:Boron nitride nanotubes  Carbon doping  Optical transition  Bandgap  HSE06
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