Quantum Dynamics of Charge Carriers in Fullerenes Encapsulated by Covalent Organic Polyhedra: Choice of Fullerene Matters.

ABSTRACT: Charge separation is at the heart of solar energy applications, and efficient materials require fast photoinduced electron transfer (ET) and slow charge recombination (CR). Using time-dependent self-consistent charge density functional tight-binding theory combined with nonadiabatic (NA) molecular dynamics, we report a detailed analysis of ET and CR in hybrids composed of photoactive covalent organic polyhedra (COP) and encapsulated fullerenes. The ET occurs on a subpicosecond time scale and accelerates with increasing fullerene diameter, C₆₀ to C₇₀ to C₈₄. As the fullerene size increases, the π-electron system available for interaction with the COP grows, the fullerene-COP separation decreases, and the number of fullerene states available to accept the pho

SUBMITTER: Mondal S 

PROVIDER: S-EPMC11912311 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature