Magnetic and electronic properties of zigzag BN nanoribbons with nonmetallic atom terminations: A first-principles study |
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| Affiliation: | 1. School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing 210023, China;2. College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;3. Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou 215009, China |
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| Abstract: | ![]()
The boron nitride (BN) nanosheet is an isostructural analog of graphene and can be viewed as the structure that C atoms in graphene are replaced with alternating B and N. The easily modulated band-gap of BN nanosheet by simply passivating its edge(s) makes it is promising for many potential applications in nanodevices and nanoelectronics. We further systematically theoretically study the magnetic and electronic properties of passivated-ZBNNR by nonmetallic atom(s), here. According to our calculations, all considered structures show magnetic feature, and the ZBNNRs can be metal or half-metal or semiconductor depending on the termination details. The great application-potential of the passivated-ZBNNRs is further confirmed based on our results. |
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| Keywords: | Boron nitride nanoribbon Edge state Density-functional theory Magnetic property Electronic structure |
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