Charge transfer in the benzo-[1,2-b:3,4-b′:6,5-b]-trithiophene-C70 donor-acceptor system

Electron transfer in photovoltaic systems, such as bulk heterojunctions, is a field of topical interest aiming at clean energy sources. The present work investigates a donor-acceptor photovoltaic system composed of benzo[1,2-b:3,4-b ':6,5-b '']-trithiophene (C12H6S3) as donor, in cis or trans configuration, and the C70 fullerene as acceptor. The electron transfer in several donor-acceptor configurations is induced by Gaussian pulses, and the time evolution is described in a quantum mechanical framework based on the Cayley propagator. The efficiency of the electron transfer is discussed in relation to the electronic structure and geometric configuration of the complexes, while emphasizing the essential role of the employed dispersion-corrected exchange-correlation functional for realistically describing the process.

Automated summary

The electron transfer in a donor-acceptor photovoltaic system composed of benzo[1,2-b:3,4-b':6,5-b'']-trithiophene as donor and C70 fullerene as acceptor was experimentally investigated. It was found that the use of dispersion-corrected exchange-correlation functional is essential for realistically describing the process.