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Tuning the indirect-direct band gap transition in the MoS 2-x Se x armchair nanotube by diameter modulation.

The application of the reported armchair transition-metal dichalcogenide (MoS2 , MoTe2 , MoSTe and WS2 , etc.) nanotube is hindered for the optoelectronic devices due to the indirect band gap. By using first-principles calculations, the electronic structures of MoS2-x Sex single-wall armchair nanotubes with respect to different diameters are investigated. The MoS2 armchair nanotube exhibits an indirect band gap as a function of nanotube diameters from 10 Å to 50 Å, whereas MoSSe and MoSe2 exhibit a surprising diameter-induced indirect-direct band gap crossover at the diameters of 25 Å and 33 Å, respectively. We also find that the optical properties of MoS2-x Sex armchair nanotubes are anisotropic and strongly depend on the diameter.

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