The Deformation Effect on the Electronic Structure of the Graphite Nanoribbon Arrays

TL;DR

This study uses first-principles calculations to explore how uniaxial strain affects the electronic and magnetic properties of hydrogen-terminated zigzag graphite nanoribbons, revealing strain-dependent changes in magnetization and band structure.

Contribution

It provides new insights into the deformation effects on the electronic structure and magnetism of graphite nanoribbons, emphasizing the role of edge atoms under strain.

Findings

Tensile strain increases magnetization.

Compressive strain decreases magnetization.

Strain alters band gap and band structure shape.

Abstract

We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is considered to have deformation effect on the graphite nanoribbons. We found that the antiferromagnetic arrangement of the spin polarizing edges of graphite nanoribbon is still more favorable than that with the ferromagnetic arrangement under deformation. We also learned that a tensile strain increases the magnetization of the graphite ribbon while a compressive strain decreases it. A positive pressure derivative of the band gap of antiferromagnetic state is observed for the graphite nanoribbon under uniaxial strains. The strain changes the shape of band structure and the band gap; in here, the edge atoms play a crucial role. The deformations are also found to influence the contribution of the edge atoms to the bands near the Fermi level. The deformation effect for the graphite nanoribbon under transverse electric field is also studied.