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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[1]	KILBY J S. Miniaturized electronic circuits [J]. Google Patents, 1964.
[2]	NOYCE R N. Semiconductor device-and-lead structure: US 2981877 [P]. 1961–04–25.
[3]	CARLSON D E, WRONSKI C R. Amorphous silicon solar cell [J]. Applied Physics Letters, 1976, 28(11): 671–673. doi: 10.1063/1.88617
[4]	GREEN M A. Solar cells: operating principles, technology, and system applications [J]. Prentice-Hall, 1982.
[5]	GREEN M A, EMERY K, HISHIKAWA Y, et al. Solar cell efficiency tables (Version 45) [J]. Progress in Photovoltaics: Research and Applications, 2015, 23(1): 1–9. doi: 10.1002/pip.v23.1
[6]	MUJICA A, RUBIO A, MUNOZ A, et al. High-pressure phases of group-IV, III-V, and H-VI compounds [J]. Reviews of Modern Physics, 2003, 75(3): 863–912. doi: 10.1103/RevModPhys.75.863
[7]	BAUTISTA-HERNANDEZ A, RANGEL T, ROMERO A H, et al. Structural and vibrational stability of M and Z phases of silicon and germanium from first principles [J]. Journal of Applied Physics, 2013, 113(19): 193504. doi: 10.1063/1.4804668
[8]	FUJIMOTO Y, KORETSUNE T, SAITO S, et al. A new crystalline phase of four-fold coordinated silicon and germanium [J]. New Journal of Physics, 2008, 10(8): 083001.
[9]	WU F, JUN D, KAN E, et al. Density functional predictions of new silicon allotropes: electronic properties and potential applications to Li-battery anode materials [J]. Solid State Communications, 2011, 151(18): 1228–1230. doi: 10.1016/j.ssc.2011.06.001
[10]	ZHAO Z, TIAN F, DONG X, et al. Tetragonal allotrope of group 14 elements [J]. Journal of the American Chemical Society, 2012, 134(30): 12362–12365. doi: 10.1021/ja304380p
[11]	MALONE B D, SAU J D, COHEN M L. Ab initio survey of the electronic structure of tetrahedrally bonded phases of silicon [J]. Physical Review B, 2008, 78(3): 35210. doi: 10.1103/PhysRevB.78.035210
[12]	FAN Q, CHAI C, WEI Q, et al. Novel silicon allotropes: stability, mechanical, and electronic properties [J]. Journal of Applied Physics, 2015, 118(18): 185704. doi: 10.1063/1.4935549
[13]	LUO K, ZHAO Z, MA M, et al. Si₁₀: a sp³ silicon allotrope with spirally connected Si₅ tetrahedrons [J]. Chemistry of Materials, 2016, 28(18): 6441–6445. doi: 10.1021/acs.chemmater.6b02484
[14]	XIANG H J, HUANG B, KAN E, et al. Towards direct-gap silicon phases by the inverse band structure design approach [J]. Physical Review Letters, 2013, 110(11): 13–16.
[15]	WANG Q, XU B, SUN J, et al. Direct band gap silicon allotropes [J]. Journal of the American Chemical Society, 2014, 136(28): 9826–9829. doi: 10.1021/ja5035792
[16]	WANG Q, LUO K, MA M, et al. A new metastable metallic silicon allotrope [J]. Chinese Science Bulletin (Chinese Version), 2015, 60(27): 2616. doi: 10.1360/N972015-00200
[17]	WEN Z, LU G, MAO S, et al. Silicon nanotube anode for lithium-ion batteries [J]. Electrochemistry Communications, 2013, 29: 67–70. doi: 10.1016/j.elecom.2013.01.015
[18]	SUNG H J, HANG W H, LEE I H, et al. Superconducting open-framework allotrope of silicon at ambient pressure [J]. Physical Review Letters, 2018, 120(15): 157001. doi: 10.1103/PhysRevLett.120.157001
[19]	BAI J, ZENG X C, TANAKA H, et al. Metallic single-walled silicon nanotubes [J]. Proceedings of the National Academy of Sciences of the United States of America, 2004, 101(9): 2664–2668. doi: 10.1073/pnas.0308467101
[20]	HEVER A, BERNSTEIN J, HOD O. Structural stability and electronic properties of sp³ type silicon nanotubes [J]. The Journal of chemical physics, 2012, 137(21): 214702. doi: 10.1063/1.4767389
[21]	LIN C, POVINELLI M L. Optical absorption enhancement in silicon nanowire arrays with a large lattice constant for photovoltaic applications [J]. Optics Express, 2009, 17(22): 19371–19381. doi: 10.1364/OE.17.019371
[22]	CLARK S J, SEGALL M D, PICKARD C J, et al. First principles methods using CASTEP [J]. Zeitschrift für Kristallographie–Crystalline Materials, 2005, 220(5/6): 567–570.
[23]	WANG Y, LV J, ZHU L, et al. CALYPSO: A method for crystal structure prediction [J]. Computer Physics Communications, 2012, 183(10): 2063–2070. doi: 10.1016/j.cpc.2012.05.008
[24]	WANG Y, LV J, ZHU L, et al. Crystal structure prediction via particle-swarm optimization [J]. Physical Review B, 2010, 82(9): 094116.
[25]	LAASONEN K, CAR R, LEE C, et al. Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics [J]. Physical Review B, 1991, 43(8): 6796–6799. doi: 10.1103/PhysRevB.43.6796
[26]	VANDERBILT D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism [J]. Physical Review B, 1990, 41(11): 7892–7895. doi: 10.1103/PhysRevB.41.7892
[27]	PERDEW J P, ZUNGER A. Self-interaction correction to density-functional approximations for many-electron systems [J]. Physical Review B, 1981, 23(10): 5048–5079. doi: 10.1103/PhysRevB.23.5048
[28]	PURVEE B, SADHNA S. Pressure induced structural phase transitions–a review [J]. Central European Journal of Chemistry, 2012, 10(5): 1391–1422.
[29]	CEPERLEY D M, ALDER B J. Ground state of the electron gas by a stochastic method [J]. Physical Review Letters, 1980, 45(7): 566–569. doi: 10.1103/PhysRevLett.45.566
[30]	MONKHORST H J, PACK J D. Special points for Brillouin-zone integrations [J]. Physical Review B, 1976, 13(12): 5188. doi: 10.1103/PhysRevB.13.5188
[31]	KRESSE G, FURTHMÜLLER J, HAFNER J. Ab initio force constant approach to phonon dispersion relations of diamond and graphite [J]. Europhysics Letters, 1995, 32(9): 729. doi: 10.1209/0295-5075/32/9/005
[32]	TSE J S, KLUG D D, PATCHKOVSKII S, et al. Chemical bonding, electron-phonon coupling, and structural transformations in high-pressure phases of Si [J]. The Journal of Physical Chemistry B, 2006, 110(8): 3721–3726. doi: 10.1021/jp0554341

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