Theoretical Studies On The Moleular Of Pure Organic Dyes For Dye-Sensitized Solar Cells

With the shortage of coal, oil and natural gas, etc，people need to find newsources of energy urgently. Solar energy is one of clean energy with no pollution thataccounted for more than ninety-nine percent of total energy. The solar cell has manytransformational forms and the most important form is translating solar energy intoelectrical energy and chemical energy. Since dye sensitized solar cells (DSSCs) wereinvented twenty years ago, researchers in all the countries have always sought a goodphoto sensitizer for DSSCs and enhance electro-optical energy conversion efficiency.To reduce the cost of DSSCs, researchers have begun to pay close attention to the useof non-metallic organic photosensitize dye as replacement of precious metalcomplexes in recent years. Due to the diversity of organic molecular structure, theelectro-chemical and photo-physical characteristics of molecules may be adjusted tobe suitable for DSSCs through molecular modification. It will be a very fast andeconomic method to design new molecules by theoretically modifying molecules andpredicting their properties before trying to synthesizing dye molecules. ThroughDFT/TD-DFT simulation calculation for currently synthesized dye molecules andcomparison with experimental results, this paper sought the key indicators of thephotosensitizer molecules that influence on the electro-optical properties andelectro-optical energy conversion efficiency of DSSCs; based on these key indicators,inspected systematically the pure organic dyes structure and electro-optical energyconversion efficiency of DSSCs between the structure-efficiency relationship. Allthese theoretical studies on the molecular of pure organic dyes are for furthersynthesis of efficient DSSCs photosensitizers.