Chiral photonics deals with enantioselective polarization control of linear and nonlinear optical functions and holds a great promise for a wide range of applications including optical signal processing, biosensing, and chiral bioimaging. Development of chiral materials with optical activity exceeding that of natural materials therefore becomes a prerequisite to realizing the full potential of this field. Herein, we report on a study of structure−property relations of two chiral polymers with ester functional groups in lateral branch. To enhance rotational strength, the macroscopic measure of chirality, we employ a fluorene−quinoxaline motif in the monomer unit. To the best of our knowledge, we find the optical activity of one of the studied polymers to be the highest reported so far. Theoretical calculations reveal a correlation between the topological conformations and the simulated CD spectra in agreement with the experimental measurements and help clarify the mechanism of optical activity enhancement that could create insight for further enhancement of chirality.
Modifying the electron-withdrawing capability in donor-acceptor conjugated copolymers allows designing new polymers with better optical properties. These materials have been successfully applied in bulk heterojunction solar cell devices, and recently a great progress in the enhancement of power conversion efficiencies (PCE) has been achieved. In 2006 Scharber proposed a design rule to obtain PCE values over 10%, optimizing the orbital energy levels of the donor material. The present work proposes a methodology capable to predict theoretically the best efficiencies imparted by a group of 65 conjugated monomeric units selected from the literature, generating 2080 possible DA combinations. The geometries, frontier levels and optical properties were estimated by DFT methods. Based on the results, it was possible to predict the PCE of the most promising 22 copolymers. The results of the calculations indicated that several polymers investigated showed the predicted PCE between 9% and 10%.
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