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Recently, substantial attention has been paid to the strain sensitivity of the carbon nanotubes' (CNTs') electronic properties. In this study, the relationships between the geometric structures and electronic states of zigzag CNTs under uniaxial compressive strain were investigated. We found that different factors dominate the electronic states of zigzag CNTs depending on the strain regions: the initial stage of the strain loading, which lasts until column-buckling deformation begins, and the strain regions corresponding to column-and shell-buckling deformations. Because shell-buckling deformation significantly increases the π-orbital angle, the angle between the ρ orbital axis vectors of adjacent atoms, strong localization of the density of states (LDOS) occurs in the buckled area. We also analyzed the current able to pass through deformed CNTs using a tight-binding-based Green's function approach and determined that the current can be significantly suppressed by applying uniaxial compressive strain. Our method of predicting the electronic state of a deformed CNT based on the π-orbital angle is expected to be useful for predicting the electronic properties of CNT-based electronic devices and sensors.

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Publication history

Received: 30 November 2015
Revised: 12 January 2016
Accepted: 14 January 2016
Published: 29 September 2016
Issue date: May 2016

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© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2016

Acknowledgements

Acknowledgements

This work was supported by a Grant-in-Aid from the Japan Society for the Promotion of Science Fellows (No. 12J03435) and has been performed under the inter-university cooperative research program of the Center for Computational Materials Science, Institute for Materials Research, Tohoku University (Proposal No. ~14S0205).

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Email: nanores@tup.tsinghua.edu.cn

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