Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 38438387.
- Also identified by DOI 10.1038/s41467-024-46279-8 and PMC identifier 10912223.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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<sub>e</sub> = 0.17 m<sub>0</sub>, m<sub>h</sub> = 0.19 m<sub>0</sub>), whereas its boron nitride analog is a wide-multigap (1.51 and 0.82 eV) semiconductor with light carriers (m<sub>e</sub> = 0.39 m<sub>0</sub>, m<sub>h</sub> = 0.32 m<sub>0</sub>). The multigap engineering strategy proposed here can be applied to other carbon nanostructures creating novel 2D materials for electronic and optoelectronic applications.