ArticleNature communications2024
Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene.
Article in Nature communications, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- A CJournal of the American Chemical Society · 2026Article
- Recent advances and future challenges in the bottom-up synthesis of azulene-embedded nanographenes.Beilstein journal of organic chemistry · 2025Review
- Adsorption of Atomic Hydrogen on Hydrogen Boride Sheets Studied by Photoelectron Spectroscopy.Materials (Basel, Switzerland) · 2024Article
- Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene.Nature communications · 2024Article
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Authors and funding
4 authors.
Funding
Abstract
Despite enormous interest in two-dimensional (2D) carbon allotropes, discovering stable 2D carbon structures with practically useful electronic properties presents a significant challenge. Computational modeling in this work shows that fusing azulene-derived macrocycles - azulenoid kekulenes (AK) - into graphene leads to the most stable 2D carbon allotropes reported to date, excluding graphene. Density functional theory predicts that placing the AK units in appropriate relative positions in the graphene lattice opens the 0.54 eV electronic bandgap and leads to the appearance of the remarkable 0.80 eV secondary gap between conduction bands - a feature that is rare in 2D carbon allotropes but is known to enhance light absorption and emission in 3D semiconductors. Among porous AK structures, one material stands out as a stable narrow-multigap (0.36 and 0.56 eV) semiconductor with light charge carriers (m
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Registered trials
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