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Open AccessArticle

Tunable Bandgap and Optical Properties of Black Phosphorene Nanotubes

Faculty of Materials and Energy, Southwest University, Chongqing 400715, China
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Materials 2018, 11(2), 304; https://doi.org/10.3390/ma11020304
Received: 12 January 2018 / Revised: 6 February 2018 / Accepted: 9 February 2018 / Published: 19 February 2018
(This article belongs to the Section Advanced Nanomaterials and Nanotechnology)
Black phosphorus (BP), a new two-dimensional material, has been the focus of scientists’ attention. BP nanotubes have potential in the field of optoelectronics due to their low-dimensional effects. In this work, the bending strain energy, electronic structure, and optical properties of BP nanotubes were investigated by using the first-principles method based on density functional theory. The results show that these properties are closely related to the rolling direction and radius of the BP nanotube. All the calculated BP nanotube properties show direct bandgaps, and the BP nanotubes with the same rolling direction express a monotone increasing trend in the value of bandgap with a decrease in radius, which is a stacking effect of the compression strain on the inner atoms and the tension strain on the outer atoms. The bending strain energy of the zigzag phosphorene nanotubes (zPNTs) is higher than that of armchair phosphorene nanotubes (aPNT) with the same radius of curvature due to the anisotropy of the BP’s structure. The imaginary part of the dielectric function, the absorption range, reflectivity, and the imaginary part of the refractive index of aPNTs have a wider range than those of zPNTs, with higher values overall. As a result, tunable BP nanotubes are suitable for optoelectronic devices, such as lasers and diodes, which function in the infrared and ultra-violet regions, and for solar cells and photocatalysis. View Full-Text
Keywords: nanotube; tunable bandgap; optical property; electric field; black phosphorus nanotube; tunable bandgap; optical property; electric field; black phosphorus
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MDPI and ACS Style

Li, C.; Xie, Z.; Chen, Z.; Cheng, N.; Wang, J.; Zhu, G. Tunable Bandgap and Optical Properties of Black Phosphorene Nanotubes. Materials 2018, 11, 304.

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