Theoretical Raman fingerprints of $\alpha$-, $\beta$-, and $\gamma$-graphyne

TL;DR

This paper predicts the Raman spectra of $ extalpha$-, $ extbeta$-, and $ extgamma$-graphyne using ab-initio-based models, aiding their identification and potential nanoelectronic applications.

Contribution

It provides the first theoretical Raman fingerprints for three graphyne allotropes with graphene-like symmetry, facilitating their experimental identification.

Findings

Predicted distinct Raman spectra for each graphyne.

Identified intense resonant Raman lines for all three graphynes.

Demonstrated potential for using Raman spectra in nanoelectronics identification.

Abstract

The novel graphene allotropes $\alpha$-, $\beta$-, and $\gamma$-graphyne derive from graphene by insertion of acetylenic groups. The three graphynes are the only members of the graphyne family with the same hexagonal symmetry as graphene itself, which has as a consequence similarity in their electronic and vibrational properties. Here, we study the electronic band structure, phonon dispersion, and Raman spectra of these graphynes within an \textit{ab-initio}-based non-orthogonal tight-binding model. In particular, the predicted Raman spectra exhibit a few intense resonant Raman lines, which can be used for identification of the three graphynes by their Raman spectra for future applications in nanoelectronics.