First principles study on the structural,electronic and phonon properties of monolayer B2Si |
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| Institution: | 1. College of Electronics & Information Engineering, Guangdong Ocean University, Zhanjiang 524088, China;2. State Key Laboratory of Mechanics and Control of Mechanical Structures, Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, and Institute of Nanoscience, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;1. College of New Energy, Bohai University, Jinzhou 121007, China;2. Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012, China;1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;2. College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 400047, China;3. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;1. State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China;2. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China;3. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;4. College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China;5. School of Physics, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad, 500 046 Telengana, India;6. Advanced Center of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad, 500046 Telengana, India;7. School of Physics and Electronic Engineering, Linyi University, Linyi 276005, PR China;8. College of Materials Science and Engineering, Jilin University, Changchun 130012, China |
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| Abstract: | Using first principles density functional theory, we predict a monolayer B2Si structure with space group Pmm2 in the present work. This structure is confirmed to be dynamically stable. Based on the plane wave pseudopotential approach, the charge density, electron localization function, density of states, energy band, phonon property and thermal conductivity of Pmm2-B2Si are systematically studied. It is interesting that the sp2 hybridization and coordination bond of Si are found in Pmm2-B2Si, which is the most important factor for its structural stability. The density of states and energy band analysis reveals that Pmm2-B2Si is metallic because of the partial occupied Si 3pz and B 2pz states. Moreover, the acoustic-optical coupling is important for phonon transport in Pmm2-B2Si, and the contribution of optical modes to the lattice thermal conductivity along the 100] and 010] directions is 13% and 12%, respectively. This study gives a fundamental understanding of the structural, electronic and phonon properties in Pmm2-B2Si. |
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