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Open Access Uniaxial tension/compression effects on the electrical properties of carbon nanotube bundles: A first-principles study

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In this work, we studied the effect of uniaxial tension/compression on the electrical properties of carbon nanotube bundles within the framework of density functional theory. The bundles consist of mono-chirality single-walled carbon nanotubes. The band gap response of the bundles shows different electrical characteristics including band gap opening, closing and non-linear behaviors, where the affected band gap is significantly dependent on the chirality of the constituent tubes. Calculations reveal that the bundles express a systematic down-shift in the Fermi energy as a consequence of the applied tension, and a systematic up-shift in the Fermi energy in response to the applied compression. Furthermore, the simulation results show a nonlinear behavior in Fermi energy for bundles under test. This nonlinear behavior in Fermi energy may be caused by asymmetrical electronic effects in both conduction and valance bands. For all bundles, the weak wall-to-wall interactions have considerable effects on electrical properties compared to single-walled carbon nanotubes. We hope this study does not only provide helpful enlightenment on the effects of uniaxial strain on electrical properties of bundles, but also opens exciting opportunities for potential applications of piezoresistive nano-devices.

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Keywords: BAND GAP; CARBON NANOTUBE BUNDLES; DENSITY FUNCTIONAL THEORY; ELECTRICAL PROPERTIES; FERMI ENERGY

Document Type: Research Article

Publication date: August 1, 2018

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  • Materials Express is a peer-reviewed multidisciplinary journal reporting emerging researches on materials science, engineering, technology and biology. Cutting-edge researches on the synthesis, characterization, properties, and applications of a very wide range of materials are covered for broad readership; from physical sciences to life sciences. In particular, the journal aims to report advanced materials with interesting electronic, magnetic, optical, mechanical and catalytic properties for industrial applications.
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