Torsional strain engineering of transition metal dichalcogenide nanotubes: an ab initio study

We study the effect of torsional deformations on electronic properties single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform symmetry-adapted Kohn–Sham density functional theory calculations to determine variation in bandgap effective mass charge carriers with twist. find that metallic nanotubes remain so even after deformation, whereas semiconducting experience a decrease twist—originally direct bandgaps become indirect—resulting semiconductor transitions. addition, holes electrons continuously increase twist, respectively, resulting n-type p-type this behavior is likely due rehybridization orbitals chalcogen atoms, rather than transfer between them. Overall, represent powerful avenue engineer applications devices like sensors switches.