Strain engineering of Janus transition metal dichalcogenide nanotubes: an ab initio study

We study the electromechanical response of Janus transition metal dichalcogenide (TMD) nanotubes from first principles. In particular, considering both armchair and zigzag variants twenty-seven select TMD nanotubes, we determine change in bandgap charge carriers' effective mass upon axial torsional deformations using density functional theory (DFT). observe that metallic remain unaffected, whereas semiconducting decreases linearly quadratically with shear strains, respectively, leading to semiconductor--metal transitions. addition, find there is a continuous decrease increase holes electrons n-type--p-type semiconductor show this behavior consequence rehybridization orbitals, rather than transfer between atoms. Overall, mechanical form powerful tool for tailoring electronic nanotubes.