Electronic properties and behavior of carbon network based on graphene and single-walled carbon nanotubes in strong electrical fields: quantum molecular dynamics study

Michael M Slepchenkov; Olga E Glukhova

doi:10.1088/1361-6528/ac652a

Electronic properties and behavior of carbon network based on graphene and single-walled carbon nanotubes in strong electrical fields: quantum molecular dynamics study

Nanotechnology. 2022 Apr 22;33(28). doi: 10.1088/1361-6528/ac652a.

Authors

Michael M Slepchenkov¹, Olga E Glukhova^{1

2}

Affiliations

¹ Institute of Physics, Saratov State University, 410012 Saratov, Russia.
² Laboratory of Biomedical Nanotechnology, I.M. Sechenov First Moscow State Medical University, 119991 Moscow, Russia.

PMID: 35390774
DOI: 10.1088/1361-6528/ac652a

Abstract

Using the self-consistent-charge density-functional tight-binding method (SCC-DFTB) and extended lagrangian DFTB-based molecular dynamics, we performedin silicostudies of the behavior of graphene-nanotube hybrid structures that are part of a branched 3D carbon network in strong electrical fields. It has been established that strong fields with strength ranging from 5 to 10 V nm^-1cause oscillating deformations of the atomic framework with a frequency in the range from 1.22 to 1.38 THz. It has been revealed that the oscillation frequency is determined primarily by the topology of the atomic framework of graphene-nanotube hybrid, while the electric field strength has an effect within 1%-2%. A further increase in electric field strength reduces the oscillation frequency to 0.7 THz, which accompanies the partial destruction of the atomic framework. The critical value of the electric field strength when the graphene is detached from the nanotube is ∼20 V nm^-1.

Keywords: density of electronic states; density-functional tight-binding (DFTB); graphene-nanotube junction; quantum molecular dynamics; strong electrical fields.