γ-graphyne: A promising electron acceptor for organic photovoltaics

Abstract

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.

Keywords

• Graphyne
• Photoinduced electron transfer
• Excited state
• Electron acceptor
• Cluster model