Electronic Structure and Transport in Graphene/Haeckelite Hybrids: An {\em Ab Initio} Study

TL;DR

This study uses ab initio methods to analyze how non-hexagonal rings in graphene/hakeelite hybrids influence their electronic structure and transport properties, revealing enhanced conductivity and anisotropy.

Contribution

It provides the first ab initio analysis of electronic transport in graphene/hakeelite hybrids, highlighting the effects of non-hexagonal rings on conductivity.

Findings

Haeckelite structures are more conductive than graphene.

Defect lines increase conductivity and cause anisotropy.

Haeckelite enhances electronic transport in various nanostructures.

Abstract

We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic structures. We find that infinite monolayers, finite-width nanoribbons and nanotubes formed of 5-8 haeckelite with only 5- and 8-membered rings are generally more conductive than their graphene-based counterparts. Presence of haeckelite defect lines in the perfect graphitic structure, a model of grain boundaries in CVD-grown graphene, increases the electronic conductivity and renders it highly anisotropic.