Electronic Structure of Fullerene Acceptors in Organic Bulk-Heterojunctions: A Combined EPR and DFT Study.

ABSTRACT: Organic photovoltaic (OPV) devices are a promising alternative energy source. Attempts to improve their performance have focused on the optimization of electron-donating polymers, while electron-accepting fullerenes have received less attention. Here, we report an electronic structure study of the widely used soluble fullerene derivatives PC61BM and PC71BM in their singly reduced state, that are generated in the polymer:fullerene blends upon light-induced charge separation. Density functional theory (DFT) calculations characterize the electronic structures of the fullerene radical anions through spin density distributions and magnetic resonance parameters. The good agreement of the calculated magnetic resonance parameters with those determined experimentally by advanced electron paramagnet

SUBMITTER: Mardis KL 

PROVIDER: S-EPMC4985179 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature