Influence of defect-induced deformations on electron transport in carbon nanotubes
Fabian Teichert, Christian Wagner, Alexander Croy, J\"org Schuster
TL;DR
This study uses ab-initio calculations to analyze how defect-induced long-range deformations affect electron transport in carbon nanotubes, revealing diameter-dependent impacts on conductance.
Contribution
It demonstrates that long-range deformation significantly influences electronic transport in small-diameter CNTs, emphasizing its importance in theoretical modeling.
Findings
Long-range deformation affects conductance in thin (9,0)-CNTs.
Impact of deformation decreases with increasing CNT diameter.
Effect varies depending on CNT and defect types.
Abstract
We theoretically investigate the influence of defect-induced long-range deformations in carbon nanotubes on their electronic transport properties. To this end we perform numerical ab-initio calculations using a density-functional-based tight-binding (DFTB) model for various tubes with vacancies. The geometry optimization leads to a change of the atomic positions. There is a strong reconstruction of the atoms near the defect (called "distortion") and there is an additional long-range deformation. The impact of both structural features on the conductance is systematically investigated. We compare short and long CNTs of different kinds with and without long-range deformation. We find for the very thin (9,0)-CNT that the long-range deformation additionally affects the transmission spectrum and the conductance compared to the short-range lattice distortion. The conductance of the larger…
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