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

• Published in: Physical 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
• Language: English
• Published: Cambridge Royal Society of Chemistry 07.02.2018
• Subjects: Band gap; Energy gap; First principles; Molybdenum disulfide; Nanotubes; Optical properties; Optoelectronic devices
• ISSN: 1463-9076; 1463-9084; 1463-9084
• DOI: 10.1039/c7cp08034d

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...