Construction of Helical Polymeric Co-sensatization Materials for Photovoltaics based on Inverse-Design
Synthesis and Properties of Functional Materials
Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
Final Report Abstract
The purpose of the present project was to identify organic molecular systems with optimal properties in solar-energy harvesting when they are a part of a solar cell. Thereby, functional groups attached to a given core can be used in optimizing the properties. However, the combination of the very large number of possible molecules and of the difficulties in producing just a single molecule experimentally (typically, 1 per man and year) makes it prohibitively difficult to achieve this goal. To circumvent these problems, we developed an automatic, theoretical tool that can provide a finite number of suggestions for systems with optimal properties. The method combines an efficient search in chemical space (using genetic algorithms) with a simplified method for calculating the properties of a given system. The approach is based on more approximations and does not take into account whether the suggested molecules can be synthesized. However, from the set of more optimal molecules it is possible to identify common structural features that then can act as a guide for the synthesis. In the present work, we derived a QSPR model that aimed at describing the performance of a solar cell through properties of the isolated molecules. It turned out that this was a very difficult task, also because the same system studied experimentally by the same group but at different times has led to different values for the performance, an aspect that is beyond the capability of our QSPR model. Using this QSPR, we could suggest a set of 20 substituted porphyrines as good systems within solar-energy harvesting. Interesting, none of those have ever been suggested before. Some of those are currently being studied experimentally by our Chinese partners. We studied further other molecules differing in the core and could see that not only the functional groups but also the core has significant effects on the performance of the molecules. Subsequently, we studied triarylamine molecules both isolated and when attached to a polyisocyanopeptide helix. The interactions between the molecules and the helix as well as between different molecules were found to be of little importance for the solarenergy harvesting, suggesting that the polyisocyanopeptide helix mainly provides a possibility for an optimal arrangement of the molecules when harvesting solar energy.
Publications
- From properties to materials: an efficient and simple approach. J. Chem. Phys. 147 (2017) 234105 (8 pages)
K. Huwig, C. Fan, and M. Springborg
(See online at https://doi.org/10.1063/1.5009548) - Mixed Si-Ge clusters, solarenergy harvesting, and inverse-design methods. Comp. Theo. Chem. 1107 (2017) 14-22
M. Springborg, S. Kohaut, Y. Dong, and K. Huwig
(See online at https://doi.org/10.1016/j.comptc.2016.11.020) - Application of an inverse-design method to optimizing porphyrins in dye-sensitized solar cells. Phys. Chem. Chem. Phys. 21 (2019) 5834-5844
C. Fan, M. Springborg, and Y. Feng
(See online at https://doi.org/10.1039/c8cp07722c)
