First-principles calculations of electrical conductivities of edge-modified graphene nanoribbons: strain effect

TL;DR

This study uses first-principles calculations to explore how strain affects the electrical conductivity and Berry curvature of edge-modified graphene nanoribbons, revealing strain-induced transitions from non-conductive to conductive states.

Contribution

It provides novel insights into strain engineering effects on the electronic properties of various edge-modified graphene nanoribbons, including doped and vacancy-defected types.

Findings

Pristine unstrained 7aGNRsH are non-conductive but become conductive under strain.

Doped and vacancy-defected 7aGNRsH exhibit conductivity across IR, visible, and UV spectra.

Strain influences the localization of fermions and Berry curvature distribution in the nanoribbons.

Abstract

We investigate the influence of strain on the electrical properties of graphene nanoribbons that have potential applications in making sensors and other optoelectronic devices. In particular, we chose pristine armchair graphene nanoribbons with 7 zigzag edges (7aGNRsH), boron doped armchair graphene nanoribbons with 7 zigzag edges (7aGNRsH-B) and armchair graphene nanoribbons with 7 zigzag edges that have one carbon atom vacancy (7aGNRsH-V). Based on first-principles calculations, results show that pristine unstrained 7aGNRsH is electrically nonconductive but turns to be electrically conductive in a wide range of energy spectrum, e.g., from IR to visible to UV, due to the application of strain engineering. In metallic unstrained and strained 7aGNRsH-B and 7aGNRsH-V, non-vanishing electrical conductivity in the IR, visible and UV energy spectrum regimes are observed. We also investigate the influence of strain on the Berry curvature of 7aGNRsH, 7aGNRsH-B and 7aGNRsH-V nanoribbons. The results show that fermions are spread through out the Brillion zone in the reciprocal space for semiconducting unstrained 7aGNRsH but localized near the $\Gamma$-point for strained 7aGNRsH that have out-of-plane deformations due to strain engineering. For metallics 7aGNRsH-B and 7aGNRsH-V, Berry curvature plots show that fermions are localized far away from the $\Gamma$-point. In two atom boron doped p-type armchair graphene nanoribbons with 7 zigzag edges (7aGNRsH-2B), large peaks in electrical conductivity at IR energy spectrum regimes can be observed. These peaks of electrical conductivities in 7aGNRSH-2B may be detectable in experimentally synthesized structure in Reference, JACS 137, 8872 (2016).