From 2D to 1D in β-naphthyne: A porous carbon allotrope merging graphyne and naphthylene

Resumo

Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous structures offer advantages such as tunable charge transport and high surface area, which are essential for energy storage applications. In this study, we introduce 𝛽-naphthyne, a novel 2D carbon allotrope composed of naphthyl units interconnected by octagonal rings. First-principles calculations confirm its dynamic and thermal stability, demonstrating its theoretical feasibility. Furthermore, we demonstrate that Young’s modulus ranges from 43.71 N/m to 165.88 N/m, indicating an anisotropic mechanical response. Optical analysis reveals absorption activity in the infrared (IR) and ultraviolet (UV) regions. The derived 1D structures were also analyzed, revealing a Dirac cone and a transition from metallic to semiconducting behavior. These findings establish 𝛽-naphthyne as a promising material for energy storage and optoelectronic technologies.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2025 · Fator de impacto 2,5.

DOI 10.1016/j.physe.2025.116316