First-Principles Investigations on Metallic Silicon Allotropes

SUN Lei; LUO Kun; LIU Bing; HAN Qiaoyi; WANG Xiaoyu; LIANG Zitai; ZHAO Zhisheng

doi:10.11858/gywlxb.20190705

Volume 33 Issue 2

Apr 2019

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Chinese Journal of High Pressure Physics > 2019 > 33(2): 020103.

SUN Lei, LUO Kun, LIU Bing, HAN Qiaoyi, WANG Xiaoyu, LIANG Zitai, ZHAO Zhisheng. First-Principles Investigations on Metallic Silicon Allotropes[J]. Chinese Journal of High Pressure Physics, 2019, 33(2): 020103. doi: 10.11858/gywlxb.20190705

Citation:

SUN Lei, LUO Kun, LIU Bing, HAN Qiaoyi, WANG Xiaoyu, LIANG Zitai, ZHAO Zhisheng. First-Principles Investigations on Metallic Silicon Allotropes[J]. Chinese Journal of High Pressure Physics, 2019, 33(2): 020103. doi: 10.11858/gywlxb.20190705

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First-Principles Investigations on Metallic Silicon Allotropes

doi: 10.11858/gywlxb.20190705

State Key Laboratory of Metastable Materials Science and Technology, Center for High Pressure Science (CHiPS), Yanshan University, Qinhuangdao 066004, China

Received Date: 04 Jan 2019
Rev Recd Date: 23 Feb 2019

Abstract

Abstract

A new metallic metastable silicon allotrope hP12-Si has been theoretically proposed using the particle swarm optimization method. The hP12-Si structure can be seen as a combination of a tunnel-type structure formed from six-membered sp³ silicon rings, which is similar to the previously reported Si₂₄ structure. Its stability was verified by calculating its elastic constants and phonon spectrum. The analysis of structural heritability and thermodynamic stability shows that hP12-Si might be obtained by removing Li atoms from the pre-synthetic LiSi₁₂ precursor, which is analogous with the recent preparation of Si₂₄. There are 50% five coordinated silicon atoms, whereas the others are four coordinated in the hP12-Si structure. Electronic band structure calculation indicated that this structure could perform the metallic properties, which might be resulted from the delocalization of valence electrons caused by the existence of five coordinated atoms.
- metallic silicon,
- first-principles,
- high density silicon,
- structural transition

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