Metallic subnanometer porous silicon: A theoretical prediction

Peng Fu, Dong-Chun Yang, Ran Jia, Zhi-Jun Yi, Zhi-Feng Liu, Xiao Li, Roberts I. Eglitis, and Zhong-Min Su

Phys. Rev. B 103, 014117 – Published 28 January 2021

Abstract

In the present work, T-Si, a silicon-based counterpart of T-carbon, has been designed with the aid of density functional theory (DFT) calculations. Its stability has been fully confirmed from energetic, mechanical, lattice dynamic, and thermodynamic aspects. Due to the space extrusion, the delocalized electrons on the ${Si}_{4}$ tetrahedrons are squeezed onto the inter-tetrahedron $Si - Si$ bonds, which therefore leads T-Si to be metallic. Furthermore, the electronic conductivity of this new material has also been predicted and discussed in this work. This new silicon allotrope with a low density of $0.869 g / {cm}^{3}$ can even floats on water. This designed ultralight form of Si paves the way for the applications in the fields of spacecraft and automobiles in the future.

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Received 28 October 2020
Revised 13 January 2021
Accepted 14 January 2021

DOI:https://doi.org/10.1103/PhysRevB.103.014117

Physics Subject Headings (PhySH)

Chemical bonding Elasticity Electrical conductivity Electronic structure First-principles calculations

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Peng Fu ^1,2, Dong-Chun Yang³, Ran Jia ^3,4,*, Zhi-Jun Yi^5,†, Zhi-Feng Liu⁶, Xiao Li^1,2, Roberts I. Eglitis ⁴, and Zhong-Min Su^1,2,‡

¹School of Chemistry and Environmental Engineering, Changchun University of Science and Technology, 130022 Changchun, People's Republic of China
²Jilin Provincial Science and Technology Innovation Center of Optical Materials and Chemistry, Changchun University of Science and Technology, 130022 Changchun, People's Republic of China
³Institute of Theoretical Chemistry, Jilin Universtiy, 130023 Changchun, People's Republic of China
⁴Institute of Solid State Physics, University of Latvia, 8 Kengaraga Strasse, Riga LV1067, Latvia
⁵School of Materials and Physics, China University of Mining and Technology, 221116 Xuzhou, People's Republic of China
⁶School of Physical Science and Technology, Inner Monglia University, 010021 Hohhot, People's Republic of China

^*Corresponding author: jiaran@jlu.edu.cn
^†Corresponding author: zhijunyi@cumt.edu.cn
^‡Corresponding author: zmsu@nenu.edu.cn

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Issue

Vol. 103, Iss. 1 — 1 January 2021

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