DFT Study of WS2-Based Nanotubes Electronic Properties under Torsion Deformations.

Abstract

In this study, the influence of torsional deformations on the properties of chiral WS2-based nanotubes was investigated. All calculations presented in this study were performed using the density functional theory (DFT) and atomic gaussian type orbitals basis set. Nanotubes with chirality indices (8, 2), (12, 3), (24, 6) and (36, 9) corresponding to diameters of 10.68 Å, 14.90 Å, 28.26 Å and 41.90 Å, respectively, are examined. Our results reveal that for nanotubes with smaller diameters, the structure obtained through rolling from a slab is not optimal and undergoes spontaneous deformation. Furthermore, this study demonstrates that the nanotube torsion deformation leads to a reduction in the band gap. This observation suggests the potential for utilizing such torsional deformations to enhance the photocatalytic activity of the nanotubes.