Promising heterocyclic anchoring groups with superior adsorption stability and improved IPCE for high-efficiency noncarboxyl dye sensitized solar cells: A theoretical study

The superior adsorption stability, improved IPCE and further optimization (RD) of the new anchoring group hydantoin (HY) in D-A-π-A structural motif dyes for DSSC were determined through DFT/TDDFT calculations of the dye@(TiO2)48 interfacial electronic dynamics, compared with the commonly used cyanoacrylic acid (CA) anchoring group.299