LAUSR

Abstract As the third generation photovoltaic technology, dye-sensitized solar cells (DSSC) use solar energy for photosynthesis like plants. The development of efficient organic dyes in DSSC remains one of the most important scientific challenges. The anchor group has an important influence on the performance of DSSC. A series of metal-free organic D-π-A dye-derivatives (SPL301-SPL307) based on the given D5 were designed using first-principles calculations and their application potential was evaluated in DSSC. The ground state, energy levels and optical properties of a series of organic dyes have been studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). These results show that SPL304 is the most promising sensitizer. Then the dyes adsorbed on specific semiconductor, TiO2 (1 0 1), are further studied, including the number of injected electrons of the adsorbed dye molecules and the injected electrons of their device components. In this work, we successfully screened the most promising dye-sensitizer SPL304. The adsorption model also shows great performance. The results indicate that among all dyes, SPL304 dye is considered the most promising candidates.