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 tetrahedrons are squeezed onto the inter-tetrahedron 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 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.
1 More- Received 28 October 2020
- Revised 13 January 2021
- Accepted 14 January 2021
DOI:https://doi.org/10.1103/PhysRevB.103.014117
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