THEORETICAL INVESTIGATIONS OF THE OPTOELECTRONIC PROPERTIES OF SOME 2, 4, 5-TRIPHENYL IMIDAZOLE BASED DYES FOR PROBABLE USE AS DYE-SENSITIZED SOLAR CELLS

Abstract

The fast growing global demand for energy and the diminishing negative environmental effects associated with the burning of fossil fuels have forced the rapid development of renewable energy technology. In comparison to silicon-based semiconductor solar cells, dye-sensitized solar cells (DSSCs) offer a fascinatingly low cost of photovoltaic energy conversion, which has attracted a lot of attention. This work focuses on the investigation of photovoltaic, optical, and electronic absorption properties of some 2, 4, 5-triphenyl imidazole based dyes using Time Dependent-Den-sity Functional Theory (TD-DFT) via a Donor-π-Acceptor (D-π-A) framework. Results obtained show that most compounds with a cyanoacetic acceptor unit are much more favoured for Dye-Sensitive Solar Cells (DSSCs) applications than those without. Also, the electronic injection free energy (ΔGinject) was observed to have the highest value in TPI6 (-0.86 eV) due to the presence of a cyanoacetic acceptor. Furthermore, Absorbance data revealed how dyes containing cyanoacetic acceptor units tend to absorb both visible and UV light while dyes lacking the strong cyanoacetic acceptor groups absorbed only at the electromagnetic spectrum.