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Materials 2017, 10(11), 1300; doi:10.3390/ma10111300

A First-Principle Theoretical Study of Mechanical and Electronic Properties in Graphene Single-Walled Carbon Nanotube Junctions

1
The Department of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, Guilin 541004, China
2
The Department of Mechanical Engineering, Lamar University, Beaumont, TX 77706, USA
*
Authors to whom correspondence should be addressed.
Received: 20 October 2017 / Revised: 3 November 2017 / Accepted: 8 November 2017 / Published: 13 November 2017
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Abstract

The new three-dimensional structure that the graphene connected with SWCNTs (G-CNTs, Graphene Single-Walled Carbon Nanotubes) can solve graphene and CNTs′ problems. A comprehensive study of the mechanical and electrical performance of the junctions was performed by first-principles theory. There were eight types of junctions that were constituted by armchair and zigzag graphene and (3,3), (4,0), (4,4), and (6,0) CNTs. First, the junction strength was investigated. Generally, the binding energy of armchair G-CNTs was stronger than that of zigzag G-CNTs, and it was the biggest in the armchair G-CNTs (6,0). Likewise, the electrical performance of armchair G-CNTs was better than that of zigzag G-CNTs. Charge density distribution of G-CNTs (6,0) was the most homogeneous. Next, the impact factors of the electronic properties of armchair G-CNTs were investigated. We suggest that the band gap is increased with the length of CNTs, and its value should be dependent on the combined effect of both the graphene’s width and the CNTs’ length. Last, the relationship between voltage and current (U/I) were studied. The U/I curve of armchair G-CNTs (6,0) possessed a good linearity and symmetry. These discoveries will contribute to the design and production of G-CNT-based devices. View Full-Text
Keywords: junctions; graphene-carbon nanotubes; mechanical strength; electric performance; first-principles theory junctions; graphene-carbon nanotubes; mechanical strength; electric performance; first-principles theory
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Yang, N.; Yang, D.; Chen, L.; Liu, D.; Cai, M.; Fan, X. A First-Principle Theoretical Study of Mechanical and Electronic Properties in Graphene Single-Walled Carbon Nanotube Junctions. Materials 2017, 10, 1300.

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