Metallic subnanometer porous silicon: A theoretical prediction
多孔介质
作者
Peng Fu,Dong-Chun Yang,Ran Jia,Zhijun Yi,Zhi-Feng Liu,Xiao Li,Roberts I. Eglitis,Zhong-Min Su
出处
期刊:Physical Review B [American Physical Society] 日期:2021-01-28卷期号:103 (1): 014117-被引量:3
标识
DOI:10.1103/physrevb.103.014117
摘要
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 ${\mathrm{Si}}_{4}$ tetrahedrons are squeezed onto the inter-tetrahedron $\mathrm{Si}\ensuremath{-}\mathrm{Si}$ 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 $0.869\mathrm{g}/{\mathrm{cm}}^{3}$ 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.