Tuning the indirect-direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation

The application of the reported armchair transition-metal dichalcogenide (MoS 2 , MoTe 2 , MoSTe and WS 2 , etc. ) nanotube is hindered for the optoelectronic devices due to the indirect band gap. By using first-principles calculations, the electronic structures of MoS 2− x Se x single-wall armchair...

Full description

Saved in:
Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 2; no. 5; pp. 368 - 3613
Main Authors Wu, Hong-Hui, Meng, Qiangqiang, Huang, He, Liu, C. T, Wang, Xun-Li
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 07.02.2018
Subjects
Band gap
Energy gap
First principles
Molybdenum disulfide
Nanotubes
Optical properties
Optoelectronic devices
Online AccessGet full text

Cover

More Information
Summary:The application of the reported armchair transition-metal dichalcogenide (MoS 2 , MoTe 2 , MoSTe and WS 2 , etc. ) nanotube is hindered for the optoelectronic devices due to the indirect band gap. By using first-principles calculations, the electronic structures of MoS 2− x Se x single-wall armchair nanotubes with respect to different diameters are investigated. The MoS 2 armchair nanotube exhibits an indirect band gap as a function of nanotube diameters from 10 Å to 50 Å, whereas MoSSe and MoSe 2 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 MoS 2− x Se x armchair nanotubes are anisotropic and strongly depend on the diameter. The indirect-direct band gap transition is observed in armchair nanotubes MoSSe and MoSe 2 by diameter modulation.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
content type line 23
ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/c7cp08034d