Silicon rebirth: Metallic prismane allotropes of silicon for the next-gen technologies

TL;DR

This paper predicts stable, metallic silicon prismane allotropes with unique properties, opening new avenues for silicon-based nanoelectronics and advanced technological applications.

Contribution

It introduces a new class of stable, metallic silicon nanotubes (polysilaprismanes) with potential for next-generation electronic and energy devices, based on density functional theory predictions.

Findings

Silicon polysilaprismanes are thermodynamically stable.

They exhibit non-typical metallic behavior.

Their metallic state is resistant to mechanical stress.

Abstract

We report the prediction of metallic quasione-dimensional $sp^{3}$-hybridized silicon allotropes in the form of prismanes. Silicon prismanes or polysilaprismanes are the silicon nanotubes of a special type constructed from the dehydrogenated molecules of cyclosilanes (silicon rings). By means of density functional theory the electronic, geometry, energy, and some mechanical properties of these tubes were investigated. Our results show that silicon polyprismanes are thermodynamically stable compounds, and the character of the energy spectrum, as well as the behavior of transmission function near the Fermi level, show that they exhibit non-typical for the silicon systems metallic nature. Moreover, the metallic state of polysilaprismanes is resistant to the mechanical stresses applied along their main axis. Unusual properties predicted in the presented study discover new prospects of application of silicon nanostructures as the basic elements of future micro- and nanoelectronics, as well as in energy, metrology, medical, and information technologies.