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First-principles study of intrinsic defect properties in hexagonal BN bilayer and monolayer
Authors:Vei Wang  Ning Ma  Hiroshi Mizuseki  Yoshiyuki Kawazoe
Institution:1. Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan;2. Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, China;1. Department of Physics, Dongguk University, Seoul 04620, Republic of Korea;2. College of Physics and Electronic Information, Yan’an University, Yan’an 716000, PR China;3. School of Materials Science and Engineering, Shanghai University, Shanghai 200072, PR China;1. Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Department of Applied Physics, School of Science, Tianjin University, Tianjin 300354, People’s Republic of China;2. Faculty of Education and Sports, Guangdong Baiyun University, Guangzhou 510450, People''s Republic of China;3. School of Environment and Chemical Engineering, Foshan University, Foshan 528000, People''s Republic of China;4. National Supercomputer Center in Tianjin, 3F, No.5 Building, TEDA Tianhe Science and Technology Park, Binhai New Area, Tianjin 300457, People''s Republic of China;1. School of Mathematics and Statistics, North China University of Water Resources and Electric Power, Zhengzhou, Henan, 450046, China;2. College of Computer and Information Engineering, Henan University of Economics and Law, Zhengzhou, Henan, 450000, China;3. International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China;4. College of Science, Zhongyuan University of Technology, Zhengzhou, 450007, China;1. Ural Federal University, NANOTECH Centre, Mira Street, 19, Ekaterinburg, 620002, Russia;2. Institute of Solid State Chemistry, Ural Branch of the RAS, Pervomaiskaya Street, 91, Ekaterinburg, 620990, Russia
Abstract:The formation energies and transition energy levels of intrinsic defects in hexagonal BN (h-BN) bilayer and monolayer have been studied by first-principles calculations based on density functional theory. Our calculated results predict that excellent intrinsic p-type and n-type conductivities are very difficult to be realized in h-BN bilayer and monolayer. This is because of the high formation energies of acceptor-like defects (≥4.6 eV ) and the rather deep transition energy levels of donor-like defects (≥2.0 eV ). In order to obtain h-BN layers with more efficient p-type and n-type conductivity, extrinsic doping using foreign impurities is necessary.
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