Tuning the indirect–direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation,Physical Chemistry Chemical Physics

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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 MoS_2−xSe_x 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 MoS_2−xSe_x 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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