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0219U101596,
0119U101739
,
High-performance photovoltaic solar cells based on new dye-sensitizers. Molecular design and optimization of photoinduced process
Kaluhin Oleh M.,
23-09-2019
V.N. Karazin Kharkiv National University
Object of study - theoretical and experimental methods of research and design of organic compounds suitable for use in the solar cells; influence of structural characteristics on spectral properties of organic compounds. The purpose of the work is to optimize the composition of the system: "wide-band oxide semiconductor - dye-sensitizer - ionic liquid / molecular solvent" in order to increase the efficiency of dye-sensitized solar cells and improve their performance characteristics by synthesis of new dyes and prediction of their electron-spectral properties. Research methods - organic synthesis; absorption spectroscopy; quantum-chemical calculations, thermogravimetric method (TGA). The technique of virtual screening of π-coupled systems was developed and implemented to identify dye molecules with a given electron structure (in particular, optical properties). For the generated library of molecules, which includes more than four thousand systems, the first step was to calculate the spectrum using semi-empirical methods of quantum chemistry. Further calculation of the most promising systems using the ab initio methods allowed us to propose a number of dyes having intense absorption in the long-wavelength part of the spectrum. Using the quantum chemical calculations, the electronic structure of coumarin-like dyes conjugated with TiO2 nanoparticles was analyzed, which made it possible to evaluate the efficiency of photosensitized electron transfer. Optimization of recycling methods for synthesis of 3-(oxadizolyl) coumarins was carried out. The dependence of the recycling temperature on the structure of the original 2-N-hydrazonoiminocoumarins was studied on the model compounds using the TGA method and a number of new dyes were synthesized using these data. Using the Suzuki reaction, aryl and gearyl fragments were introduced into the molecule, which made it possible to prolong the conjugation of the π-system and to achieve a bathflora effect.
Kovalenko Sergii M.
Kolesnik Yaroslav V.
2020-04-02
Updated: 2025-12-19
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