The synthesis and optimization of new photovoltaic donor polymers is a time-consuming process. Computer-based molecular simulations can narrow the scope of materials choice to the most promising ones, by identifying materials with desirable energy levels and absorption energies. In this paper, such a retrospective analysis is presented of a series of fused aromatic push-pull copolymers. It is demonstrated that molecular calculations do indeed provide good estimates of the absorption energies measured by UV-vis spectroscopy and of the ionization potentials measured by photoelectron spectroscopy in air. Comparing measured photovoltaic performance of the polymer series to the trend in efficiencies predicted by computation confirms the validity of this approach.
Bibliographical noteKAUST Repository Item: Exported on 2023-01-09
Acknowledged KAUST grant number(s): KUK-C1-013-04
Acknowledgements: This work was in part carried out with financial support from SUPERGEN, EC FP7 Project X10D and EC FP7 Project ONE-P, with support from the Centre for Plastic Electronics at Imperial College and the International Collaborative Research Program of Gyeonggi-do, Korea. JK is a member of the Oxford Centre for Collaborative Applied Mathematics (OCCAM) where his work is supported by Award No. KUK-C1-013-04, made by King Abdullah University of Science and Technology.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- General Materials Science