Mechanical and electronic properties of Si,Ge and their alloys in P42/mnm structure |
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| Affiliation: | 1. Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, 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. Faculty of Science, University of Paris-Sud, Paris 91400, France;4. Faculty of Information Engineering & Automation, Kunming University of Science and Technology, Kunming 650051, PR China;1. State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510640, China;2. Engineering Research Center on Solid-State Lighting and its Informationisation of Guangdong Province, South China University of Technology, Wushan Road, Guangzhou 510640, China;3. Department of Electronic Materials, School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China;1. Department of Physics, Southeast University, Nanjing 211189, China;2. Key Laboratory of MEMS of the Ministry Education, Southeast University, Nanjing 210096, China;3. Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215123, China;4. School of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;5. Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China;6. National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China;1. College of Life Science and Technology, Hebei Normal University of Science & Technology, Qinhuangdao 066600, PR China;2. Beijing University of Chinese Medicine Dongfang College, Langfang 065001, PR China;3. College of Chemical Technology, Shijiazhuang University, Shijianzhuang 050035, PR China;1. Moldova State University, A. Mateevici 60, MD-2009 Chisinau, Republic of Moldova;2. Kazan Federal University, Kremlevskaya 18, 420008 Kazan, Russia;1. Network of Institutes for Solar Energy (CSIR-NISE), Physics of Energy Harvesting Division, CSIR–National Physical Laboratory, India;2. Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, New Delhi, Dr. K.S. Krishnan Marg, New Delhi 110012, India |
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| Abstract: | Structural, mechanical, and electronic properties of Si–Ge alloys in P42/mnm structure were studied using first-principles calculations by Cambridge Serial Total Energy Package (CASTEP) plane-wave code. The calculations were performed with the local density approximation and generalized gradient approximation in the form of Perdew–Burke–Ernzerhof, PBEsol. The calculated excess mixing enthalpy is positive over the entire germanium composition range. The calculated formation enthalpy shows that the Si–Ge alloys are unstable at 0 K; however, the alloys might exist at specified high temperature scale. The anisotropic calculations show that Si12 in P42/mnm structure exhibits the greatest anisotropy in Poisson’s ratio, shear modulus, Young’s modulus and the universal elastic anisotropy index AU, but Si8Ge4 has the smallest anisotropy. The electronic structure calculations reveal that Si12 and Si–Ge alloys in P42/mnm structure are indirect band gap semiconductors, but Ge12 in P42/mnm structure is a direct semiconductor. |
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| Keywords: | Stability Electronic properties Mechanical properties Si–Ge alloys |
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