First-principles study on controlling energy gap of graphene using hybrid armchair-zigzag nanostructures

TL;DR

This study uses first-principles calculations to explore how hybrid armchair-zigzag graphene nanostructures can be engineered to control the material's energy gap, impacting electronic and transport properties.

Contribution

It demonstrates that the energy gap in graphene can be tuned by designing specific hybrid nanostructures and nanopore patterns, providing a pathway for electronic property customization.

Findings

U-shaped GNRs open an energy gap due to quasi-bound states.

Size and corner modifications significantly affect electron transport.

Patterned nanopores influence electronic properties based on their shape and number.

Abstract

The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and non-equilibrium Green function method. The density of state, electron transmission spectra, and molecular orbitals were analyzed. The obtained results show that GNRs junctions tend to open an energy gap when U-shaped structures were formed due to the formation of quasi-bound states at zigzag edges. The size of U shaped structures has enormous influences on the electron transport of the system. We also considered the effect of corner form of the U-shaped GNRs junctions on energy gap opening. It was found that as some carbon atoms are add to the inner corner, the energy gap in U shaped GNRs significantly changed. For patterned nanopores structured graphene, the calculated results show that patterned nanopores enormous influence on electronic and the transport properties though the GNRs junctions, depending on the shape, size, and the number of nanopores. The study suggests that designed tailored graphene systems based on hybrid armchair zigzag nanostructures can be used to control the energy gap of graphene.