Crystal structures of silicon-rich lithium silicides at high pressure |
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Authors: | Wenjing Li Mingchun Lu Eva Zurek Xuedi Xu Lulu Chen Miao Zhang Lili Gao Xin Zhong Jia Li Xiaoming Zhou Wenyan Liu |
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Affiliation: | 1. Department of Physics, School of Science, Beihua University, Jilin 132013, China;2. Department of Aeronautical Engineering Professional Technology, Jilin Institute of Chemical Technology, Jilin 132102, China;3. Department of Chemistry, State University of New York at Buffalo, Buffalo, NY, 14260-3000, United States;4. Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Changchun 130103, China;5. College of Materials Science and Engineering, Beihua University, Jilin 132013, China |
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Abstract: | Silicon (Si) is one of the most essential elements, as it is indispensable for modern electronic technology. The standard Si structure at ambient conditions is the cubic diamond structure, and it has an indirect band gap, which prevents it from being considered as a next-generation platform for semiconductor technologies. Therefore, the search for new allotropes of silicon has attracted great attention. Herein, first principles swarm-intelligence structure searches coupled with density-functional theory were performed to explore the stable high-pressure phases of silicon-rich lithium containing compounds, LiSix (). The LiSi4 stoichiometry was predicted to be stable, and it was found to assume one of the following space groups, P4/mnc, Cmmm, and C2/m within the pressure range of 0 to 50 GPa. By removing the Li atoms from these compounds, three silicon allotropes were obtained that were metastable at ambient pressures. Our work illustrates how novel silicon allotropes can be predicted using the CALYPSO method. |
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Keywords: | Lithium silicide High pressure Crystal structure |
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