Ab Initio Study of Optical Properties of Hybrid Films Based on Bilayer Graphene and Single-Walled Carbon Nanotubes

Abstract

In recent years, the possibility of combining graphene and carbon nanotubes has attracted much attention from researchers attempting to obtain new multifunctional hybrid materials with promising properties. Optoelectronics shows potential as a field of application for such hybrid structures. The variety of existing structural configurations of graphene-nanotube hybrids requires preliminary detailed studies of their optical properties by computer simulation methods. In this paper, we consider island-type graphene-nanotube hybrid films formed by AB-stacked bilayer graphene and single-walled carbon nanotubes (SWCNTs). In this case, bilayer graphene is located above the surface of the nanotube, forming areas with an increased density of carbon atoms, creating so-called “islands.” To meet the conditions of a real experiment, we chose chiral SWCNTs (12,6) with a diameter of 1.2 nm, which are most often synthesized in real experiments. All constructed atomistic models of bilayer graphene-chiral SWCNT films were tested for thermodynamic stability at room temperature and proved their suitability for research. Using Kubo-Greenwood formalism, we calculated the complex optical conductivity tensor and absorbance coefficient in the wavelengths of ultraviolet, visible, and near-infrared radiations. The photocurrent spectra are calculated based on the obtained absorption spectra and solar radiation spectra on the earth’s surface (AM1.5) and outside the earth’s atmosphere (AM0). The results of calculations revealed regularities in the influence of structural parameters (nanotube diameter, graphene width) on the optical and optoelectronic properties of graphene-chiral SWCNT (12,6) with an island structure.