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Tuning the indirect–direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-01-02 00:00:00 , DOI: 10.1039/c7cp08034d
Hong-Hui Wu 1, 2, 3, 4 , Qiangqiang Meng 4, 5, 6, 7 , He Huang 4, 8, 9, 10 , C. T. Liu 2, 4, 11, 12 , Xun-Li Wang 1, 2, 3, 4
Affiliation  

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.

中文翻译:

通过直径调制调整 MoS 2- x Se x扶手椅纳米管中 的间接带隙跃迁

所报告扶手椅过渡金属二硫属化物中的应用(MOS 2,微尘2,MoSTe和WS 2等等)纳米管被阻碍的光电器件由于间接带隙。通过第一性原理计算,研究了MoS 2 - x Se x单壁扶手椅纳米管相对于不同直径的电子结构。MoS 2扶手椅状纳米管表现出的间接带隙是纳米管直径从10到50Å的函数,而MoSSe和MoSe 2分别在25Å和33Å的直径处表现出令人惊讶的直径引起的间接-直接带隙交叉。我们还发现,MoS 2- x Se x扶手椅状纳米管的光学性质是各向异性的,并且强烈依赖于直径。
更新日期:2018-01-02
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