Hexa-Graphyne: A Transparent and Semimetallic 2D Carbon Allotrope with Distinct Optical Properties

TL;DR

Hexa-graphyne is a stable, semimetallic 2D carbon material with unique optical properties and high mechanical compliance, promising for nanoelectronic and optoelectronic applications.

Contribution

This work provides a first-principles investigation revealing the stability, electronic structure, optical response, and potential applications of Hexa-graphyne.

Findings

Hexa-graphyne is energetically, dynamically, and thermally stable up to 1000 K.

It exhibits semimetallic band structure and high optical transparency in visible light.

Nanoribbons show varied electronic behaviors based on edge termination and width.

Abstract

Herein, we conduct a comprehensive investigation of Hexa-graphyne (HXGY), a planar carbon allotrope formed by distorted hexagonal and rectangular rings incorporating sp and sp$^2$-hybridized carbon atoms. First-principles calculations confirm its energetic, dynamical and thermal stability (up to at least 1000 K). Regarding its band structure, this material exhibits a semimetallic nature. It exhibits high mechanical compliance, with a Young's modulus approximately 13 times lower and a Poisson's ratio nearly 4 times higher than those of graphene. The optical response is marked by strong ultraviolet absorption, high infrared reflectivity, and pronounced transparency in the visible-light range. Raman and infrared spectra exhibit sharp and well-separated peaks, providing a clear signature of acetylenic linkage stretching vibrations. Nanoribbon structures derived from HXGY show distinct electronic behaviors depending on the edge termination type and width. These findings highlight the HXGY potential for nanoelectronic and optoelectronic applications.