Structure- and adatom-enriched essential properties of graphene nanoribbons

TL;DR

This paper systematically investigates the geometric, electronic, and magnetic properties of graphene nanoribbons, revealing how edge structures, adatom adsorption, and various configurations influence their diverse physical characteristics.

Contribution

It provides a comprehensive first-principles analysis of how structural features and chemical modifications affect graphene nanoribbons' properties, offering insights for future applications.

Findings

Multiple electronic and magnetic states identified, including ferromagnetic and antiferromagnetic metals.

Adatom adsorption induces buckled structures and non-hexagonal edges.

Properties depend on size, edge structure, curvature, and chemical adsorption relations.

Abstract

A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital hybridizations in chemical bonds and the edge-carbon- and adatom-induced spin states. Pristine nanoribbons, with honeycomb lattices, can exhibit the planar, curving, scrolling, folding, and stacking configurations. Adatom adsorptions on surface and edge, respectively, create the buckled structures and the non-hexagonal/non-planar edges. There exist six kinds of of spin-dependent electronic and magnetic properties, non-magnetic, ferromagnetic and anti-ferromagnetic metals, the non-magnetic semiconductors, and the anti-ferromagnetic semiconductors with/without the spin splitting. They are clearly illustrated by the energy gaps, the electron/hole densities, the net magnetic moment, the atom-dominated energy bands, the spatial charge distributions, the spin arrangements, and the orbital- and spin-projected density of states. The diverse essential properties are determined by the complicated relations among the finite-size confinement, edge structure, curvature effect, interlayer atomic interaction, spin configuration, and chemical adsorption. The theoretical predictions can provide the full information in potential applications, and part of them agree with the recent experimental measurements.