Electronic and Electrical Properties of Island-Type Hybrid Structures Based on Bi-Layer Graphene and Chiral Nanotubes: Predictive Analysis by Quantum Simulation Methods

Hybrid structures based on graphene and carbon nanotubes (CNTs) are one of the most relevant modern nanomaterials for applications in various fields, including electronics. The variety topological architectures graphene/CNT hybrids requires a preliminary study their physical properties by silico methods. This paper is devoted to electronic electrical hybrid 2D with an island topology using self-consistent charge density functional-based tight-binding (SCC-DFTB) formalism Landauer–Buttiker formalism. island-type understood as atomic configuration film, which structural fragments form “islands” (regions structure) increased atoms. formed AB-stacked bilayer (6,3)/(12,8) chiral single-walled (SWCNT). located above nanotube perpendicular its axis. Based binding energy calculations, it found that atomistic models studied graphene/SWCNT thermodynamically stable. peculiarities band structure (6,3) (12,8) analyzed. It shown sensitive orientation size layers respect surface. gap ~0.1 eV opens only structure, same length arranged horizontally We revealed conductivity anisotropy all considered when sheets different sizes along zigzag armchair directions at angle obtained knowledge important evaluate prospects potential application configurations connecting conductors electrodes devices.