Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 5, Pages 3608-3613Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp08034d
Keywords
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Funding
- Research Grants Council of Hong Kong Special Administrative Region (CityU) [11278116]
- Croucher Foundation [CityU 9500020]
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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-xSex 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 A to 50 A, whereas MoSSe and MoSe2 exhibit a surprising diameter-induced indirect-direct band gap crossover at the diameters of 25 A and 33 A, respectively. We also find that the optical properties of MoS2-xSex armchair nanotubes are anisotropic and strongly depend on the diameter.
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