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Issue 5, 2018
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Tuning the indirect–direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation

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Abstract

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 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−xSex armchair nanotubes are anisotropic and strongly depend on the diameter.

Graphical abstract: Tuning the indirect–direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation

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Publication details

The article was received on 30 Nov 2017, accepted on 29 Dec 2017 and first published on 02 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP08034D
Citation: Phys. Chem. Chem. Phys., 2018,20, 3608-3613
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    Tuning the indirect–direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation

    H. Wu, Q. Meng, H. Huang, C. T. Liu and X. Wang, Phys. Chem. Chem. Phys., 2018, 20, 3608
    DOI: 10.1039/C7CP08034D

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