Quantum chemical study of the influence of torsional deformation on the properties of chiral WXY (X, Y = S, Se) Janus-nanotubes

TL;DR

This study uses quantum mechanics to explore how torsional deformation affects the electronic properties of chiral WXY Janus nanotubes, revealing potential for tuning their properties via mechanical stress.

Contribution

It introduces a quantum mechanical analysis of torsion effects on chiral Janus nanotubes and assesses their stability and photocatalytic potential.

Findings

Mechanical torsion can alter electronic transition nature.

Janus nanotubes are stable and suitable for water-splitting applications.

Torsional stress enables tuning of electronic properties.

Abstract

This work sheds light on the electronic band properties of chiral WSSe Janus nanotubes from the quantum mechanical perspective. Line groups theory developed by Damnjanovich was used to model mechanical torsion of chiral nanotubes with different symmetries. Known natural torsion in chiral nanotubes was observed. It was shown that mechanical stress can be used as a tool to tune electronic properties of the nanotubes including the change of the nature of the electron transition. On the DFT-level of the theory the stability of WS2, WSe2 and Janus WSSe nanotubes was estimated. Applicability of stable Janus-nanotubes to photocatalytic water-splitting was suggested based on the calculated electronic properties