Monolayer Phosphorene–Carbon Nanotube Heterostructures for Photocatalysis: Analysis by Density Functional Theory

One-dimensional (1D)/2D heterostructures have attracted great attention in electronic and optoelectronic fields because of their unique geometrical structures and rich physics. Here, we systematically explore electronic structure and optical performance of single-wall carbon nanotube (CNT)/phosphore...

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Published inNanoscale research letters Vol. 14; no. 1; pp. 233 - 11
Main Authors Zhang, Zhaogang, Cheng, Meng-Qi, Chen, Qing, Wu, Hong-Yu, Hu, Wangyu, Peng, Ping, Huang, Gui-Fang, Huang, Wei-Qing
Format Journal Article
LanguageEnglish
Published New York Springer US 12.07.2019
Springer Nature B.V
SpringerOpen
Subjects
Carbon nanotube
Chemistry and Materials Science
Density functional theory
Electronic structure
Electrons
First-principle calculations
Heterojunctions
Heterostructures
Hybrids
Interfacial interaction
Materials Science
Molecular Medicine
Nano Express
Nanochemistry
Nanoscale Science and Technology
Nanotechnology
Nanotechnology and Microengineering
Optoelectronics
Phosphorene
Photocatalysis
Photocatalytic performance
Single wall carbon nanotubes
Carbon nanotube
Phosphorene
Electronic structure
First-principle calculations
Interfacial interaction
Photocatalytic performance
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Summary:One-dimensional (1D)/2D heterostructures have attracted great attention in electronic and optoelectronic fields because of their unique geometrical structures and rich physics. Here, we systematically explore electronic structure and optical performance of single-wall carbon nanotube (CNT)/phosphorene (BP) hybrids by large-scale density functional theory (DFT) computation. The results show that the interfacial interaction between CNT and BP is a weak van der Waals (vdW) force and correlates with tube diameter of CNTs. The CNT/BP hybrids have strong optical absorption compared with that of individual BP and CNT. A diameter-dependent type I or II heterojunction in CNT/BP hybrids is observed. Moreover, CNTs can not only significantly promote photogenerated carrier transfer, but also effectively improve the photocatalytic activities of BP as a co-catalyst. These findings would enrich our understanding of BP-based 1D/2D heterostructures, providing further insight into the design of highly efficient phosphorene-based or CNT-based nanophotocatalysts.
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ISSN:1931-7573
1556-276X
DOI:10.1186/s11671-019-3066-z