Tuning the indirect-direct band gap transition in the MoS2-xSex armchair nanotube by diameter modulation.
Phys Chem Chem Phys
; 20(5): 3608-3613, 2018 Jan 31.
Article
em En
| MEDLINE
| ID: mdl-29340382
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.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2018
Tipo de documento:
Article
País de afiliação:
China