c-graphyne: A promising electron acceptor for organic photovoltaics

The search for new materials is constantly ongoing. Recently, a two-dimensional carbon allotrope , y- graphyne, has been synthesized with a unified crystalline structure . Because of its low LUMO and excel-lent 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 y-graphyne with several partners of different electronic nature. We show that photoinduced electron transfer from electron-donating partners to y-graphyne is favorable and occurs on nano to picosecond time scale. In contrast, electron transfer from y-graphyne to strong electron acceptors is unlikely. Our results open per-spectives for the future application of y-graphyne in photovoltaic devices.(c) 2022 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).