Computer Modeling of Electronic Properties of Scroll-like V2O5-based Nanotubes

TL;DR

This study models the electronic properties of scroll-like V2O5 nanotubes, revealing that their band gaps can significantly decrease compared to cylindrical nanotubes, depending on atomic configuration and inter-wall distances.

Contribution

It introduces atomic models of scroll-like V2O5 nanotubes and analyzes their electronic properties using tight-binding theory, highlighting the impact of morphology on band gaps.

Findings

Scroll-like nanotubes have significantly reduced band gaps compared to cylindrical ones.

The band gap varies depending on atomic configuration and inter-wall distance.

Scroll-like structures can approach metallic behavior with minimal band gaps.

Abstract

Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied using the tight-binding band theory. Compared to the cylindrical zigzag (n,0) and armchair (n,n)-like nanotubes, which are uniformly semi-conducting with the bang gap of about 2.5-2.7 eV, the band gap of the scroll-like tubes trends significantly to vanish (up to about 0.1 eV) depending on the atomic configurations of the tubes and inter-wall distances.