Ferromagnetism in armchair graphene nanoribbon heterostructures

TL;DR

This study investigates flat-band properties in heterostructures of graphene nanoribbons, revealing that doping can induce ferromagnetism linked to flat-band features, with tight-binding and DFT results showing strong agreement.

Contribution

It demonstrates that doping armchair graphene nanoribbon heterostructures can induce ferromagnetism associated with flat-bands, supported by tight-binding and DFT analyses.

Findings

Flat-bands arise from quantum interference effects.

Hole doping induces ferromagnetic ground states.

Tight-binding and DFT results agree on charge density distributions.

Abstract

We study the properties of flat-bands that appear in a heterostructure composed of strands of different widths of graphene armchair nanoribbons. One of the flat-bands is reminiscent of the one that appears in pristine armchair nanoribbons and has its origin in a quantum mechanical destructive interference effect, dubbed `Wannier orbital states' by Lin et al. in Phys. Rev. B 79, 035405 (2009). The additional flat-bands found in these heterostructures, some reasonably closer to the Fermi level, seem to be generated by a similar interference process. After doing a thorough tight-binding analysis of the band structures of the different kinds of heterostructures, focusing in the properties of the flat-bands, we use Density Functional Theory to study the possibility of magnetic ground states when placing, through doping, the Fermi energy close to the different flat-bands. Our DFT results confirmed the expectation that these heterostructures, after being appropriately hole-doped, develop a ferromagnetic ground state that seems to require, as in the case of pristine armchair nanoribbons, the presence of a dispersive band crossing the flat-band. In addition, we found a remarkable agreement between the tight-binding and DFT results for the charge density distribution of the so-called Wannier orbital states.