Abstract
The equilibrium geometry and electronic band structure of a planar array of carbon nanotubes are studied with the use of the Quantum Espresso code - a plane-wave realisation of the density functional theory (DFT). The many-electron correlations and van der Waals corrections are taken into account. The optimal distance between nanotubes in the array corresponding to the minimum of the total energy of the system is found. A strongly anisotropic hyperbolic dispersion is demonstrated for low-energy charge carriers in an array of quasi-metallic (15,0) carbon nanotubes with the optimal inter-tube separation governed by van der Waals forces.
Highlights
Graphene-based nanomaterials have attracted great attention due to their unique electronic and mechanical properties
We present the results of our calculations of the optimal inter-nanotube distance d and the electronic band structure of an array composed of (15,0) carbon nanotube (CNT) separated by this optimal distance
The optimal distance between nanotubes should correspond to the minimal value of the total energy of the system
Summary
Graphene-based nanomaterials have attracted great attention due to their unique electronic and mechanical properties. Ab-initio methods are widely used for modeling electronic properties of single nanotubes with different chirality and more complex systems constructed on the basis of CNTs [2,3]. Results of experimental studies of selfassembled horizontally aligned carbon nanotube arrays were recently published [4] Such structures show great potential as building blocks for transparent displays, nanoelectronics, quantum lines, field emission transistors, super-strong tethers, aeronautics and astronics materials, and even space elevators.
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