Structural,mechanical, and electronic properties of P3m1-BCN |
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| Institution: | 1. State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi''an 710071, PR China;2. School of Physics and Optoelectronic Engineering, Xidian University, Xi''an 710071, PR China;3. College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, PR China;4. Department of Physics and information technology, Baoji University of Arts and Science, Baoji 721016, PR China;5. School of Materials Science and Engineering, Harbin Institute of Technology Shenzhen Graduate School, Shenzhen 518055, PR China;1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2. College of Physics, Sichuan University, Chengdu 610064, China;1. Department of Information and Technology, Kunming University, Kunming, 650214, PR China;2. School of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, People’s Republic of China |
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| Abstract: | The mechanical and electronic properties of P3m1-BCN have been studied by using first principles calculations. The anisotropy studies of Young's modulus, shear modulus and Poisson's ratio show that P3m1-BCN exhibits a large anisotropy. Electronic structure study shows that P3m1-BCN is an indirect semiconductor with band gap of 4.10 eV. Unusually, the band gap of P3m1-BCN increase with increasing pressure. |
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| Keywords: | C Ab initio calculations D Crystal structure D Elastic properties D Electronic structure |
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