Folded Graphene Nanoribbons with Single and Double Closed Edges

TL;DR

This study uses density functional theory to analyze folded graphene nanoribbons with single and double closed edges, revealing how folding affects their electronic properties and the role of van der Waals interactions.

Contribution

It provides a detailed computational analysis of the geometrical and electronic effects of folding in graphene nanoribbons, including the influence of dispersion interactions.

Findings

Folding significantly modifies electronic structures.

Van der Waals interactions are crucial for accurate modeling.

Geometrical phases depend on fold configurations.

Abstract

Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of the single and double folded ribbons are obtained. The electronic structure in terms of energy needed for the folding process, van der Waals contribution, energy band gaps, and bandstructures are also calculated. The results are interpreted in terms of peculiarities of the structures and dispersion interactions. It is shown that significant modifications in the electronic structure can be achieved as a result of folding.