Exploring the optical properties of naphdiyne sheet: First-principles study

Naphdiyne sheet is a two-dimensional carbon-based structure composed of naphthyl rings and acetylenic linkages. The optical characteristics of naphdiyne sheets are investigated using density functional theory. The results showed that this sheet is suitable for energy storage systems due to its high...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2024-12, Vol.133, p.108877, Article 108877
Main Author: Majidi, Roya
Format: Article
Language:English
Subjects:
Acetylenic linkage
Density functional theory
naphdiyne sheet
Naphthyl ring
Optical properties
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Summary:Naphdiyne sheet is a two-dimensional carbon-based structure composed of naphthyl rings and acetylenic linkages. The optical characteristics of naphdiyne sheets are investigated using density functional theory. The results showed that this sheet is suitable for energy storage systems due to its high dielectric constant. The dielectric constant of naphdiyne is higher than that of graphene. The refractive index, absorption, reflection, and transmission coefficients are calculated based on the dielectric function. A notable optical absorption is observed across a wide energy range for parallel polarization. The transparency of this material is evident in its reflection and transmission constants, particularly in high-energy regions. The findings suggest that the naphdiyne sheets hold promise for use in nanoelectronics and optoelectronics. [Display omitted] •A new sheet of carbon naphdiyne is studied by density functional theory.•Naphdiyne is a semimetal.•The dielectric constant of naphdiyne is higher than graphene.•Naphdiyne is proper for energy storage and absorption systems.
ISSN:1093-3263
1873-4243
1873-4243
DOI:10.1016/j.jmgm.2024.108877