A Hybrid Density Functional Study of Armchair Si and Ge Nanotubes

TL;DR

This study uses hybrid density functional theory to analyze the electronic and geometric properties of armchair silicon and germanium nanotubes, revealing stability differences and non-metallic behavior in silicon nanotubes.

Contribution

It provides a detailed comparison of Si and Ge nanotubes' structures, stabilities, and electronic properties using first principles calculations with hydrogen termination.

Findings

Silicon nanotubes are less puckered and more stable than germanium nanotubes.

Silicon nanotubes are not metallic in the armchair configuration studied.

Cohesive energy of silicon nanotubes is higher than that of germanium nanotubes.

Abstract

First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is the finite cluster approach with hydrogen termination to simulate the effects of longer tubes. A detailed comparison of the structures and stabilities of Si and Ge nanotubes has been performed and the dependence of the HOMO- LUMO or band gaps on the tube diameters has been investigated. Silicon nanotubes appear to be less-puckered and more stable compared to germanium nanotubes. The largest silicon nanotube studied has a cohesive energy of 3.138eV/atom to be compared with the cohesive energy of 2.770eV/atom for the corresponding germanium nanotube. Contrary to some published results in the literature, silicon nanotubes do not appear to be metallic for the cases studied in the armchair configuration.