Metallic beta-phase silicon nanowires: structure and electronic properties

TL;DR

This study investigates the electronic structure and stability of hydrogen-terminated beta-Sn phase silicon nanowires using density functional theory, revealing their metastability and electronic properties compared to alpha-diamond silicon nanowires.

Contribution

It provides the first detailed analysis of beta-Sn phase silicon nanowires' structure, stability, and electronic properties using computational methods.

Findings

Beta-Sn nanowires are metastable with zero band gap.

Their energy approaches that of bulk beta-Sn silicon.

They are less stable than alpha-diamond silicon nanowires.

Abstract

Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn nanowires are metastable with zero band gap against to alpha-diamond nanowires. The relative energy of the studied wires tends to the energy of the bulk silicon crystal in beta-Sn phase.