γ-graphyne: A promising electron acceptor for organic photovoltaics

• Published in: Materials & design 2023-01, Vol.225, p.111526, Article 111526
• Main Authors: Stasyuk, O.A., Stasyuk, A.J., Solà, M., Voityuk, A.A.
• Format: Article
• Language: English
• Subjects: Cluster model; Electron acceptor; Excited state; Graphyne; Photoinduced electron transfer
• ISSN: 0264-1275; 1873-4197
• DOI: 10.1016/j.matdes.2022.111526

[Display omitted] •electronic properties of γ-graphyne cluster models converge rapidly.•electronic properties of γ-graphyne clusters have a low dependence on vacancy defects.•γ-graphyne is an efficient electron acceptor (low LUMO and ability to delocalize excess charge).•photoinduced electron transfer from electron donors to γ-graphyne is efficient and fast. The search for new materials is constantly ongoing. Recently, a two-dimensional carbon allotrope , γ-graphyne, has been synthesized with a unified crystalline structure . Because of its low LUMO and excellent electron mobility, it appears to be a promising electron acceptor for photovoltaic applications. Here we report an analysis of the electronic properties of model van der Waals complexes of γ-graphyne with several partners of different electronic nature. We show that photoinduced electron transfer from electron-donating partners to γ-graphyne is favorable and occurs on nano to picosecond time scale. In contrast, electron transfer from γ-graphyne to strong electron acceptors is unlikely. Our results open perspectives for the future application of γ-graphyne in photovoltaic devices.