Title : Development of panchromatic push-pull dyes for dye-sensitized solar cells using computational and experimental approach
Abstract:
The development of highly efficient and economically favorable photovoltaic (PV) devices is immensely needed to compete with the existing non-renewable energy sources which are detrimental to our environment. Emerging solar cells, such as dye-sensitized solar cells (DSSC), are promising alternatives due to their economical and facile device fabrication. In DSSC, the dye sensitizer plays a vital role in the light harvesting, charge generation, and charge transport. However, the design and synthesis of dyes still need substantial efforts to realize a highly efficient sensitizer. To hasten the advancement of these PV technologies, performing quantum chemical calculations can be an excellent aid to find the best organic dyes. This study presents combined computational approach and experimental investigations to evaluate and screen potential metal-free organic dyes. A series of density functional theory and time-dependent density functional theory (DFT/TD-DFT) computations was conducted to evaluate the absorption spectra and electrochemical properties of the designed organic dyes prior to the actual synthesis process. Particularly, this study presents DFT/TD-DFT calculations and experimental data for metal-free dyes based on semi-rigid triphenylamine and porphyrin dyes, which are among the highly utilized prototypes in the development of dyes for DSSCs.
