The process of singlet fission has recently emerged as the frontrunner in the field of organic photovoltaics. Doubling the charge carriers obtained per single photon, it has the potential to circumvent the 33% theoretical limit for a single-junction solar cell. However, the necessary framework for the description of the properties of singlet fission systems is still under construction.<br/>Fortunately, nowadays we don’t have to wait for a material to be discovered – we can design and produce it. Quantum chemistry is a powerful tool for investigation and we have used it to tailor new singlet fission materials. Our study focuses on the still unexplored boron-doping of anthracene and phenanthrene. When doped with two boron atoms at proper positions, these two parent structures turn into materials with exciting new properties, including enhanced singlet fission propensity. Our topological recipe for success, however, goes hand in hand with a drawback – some of the aforementioned boron-doped materials are believed to be unstable. Chemical functionalization was then used to enhance the steric and electronic stabilization. The effects of electron-donating and electron-withdrawing substituents were studied systematically and discussed in detail.

Effect of chemical functionalization and topology on the performance of boron-doped organic photovoltaics

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.