【摘要】：A density functional theory(DFT)method(periodic DMol3)with full geometry optimization was used to investigate the adsorption of four phenothiazine based sensitizers(TMH15-cis,TMH15-trans,TMHA,andTMH2A)on a TiO2 anatase(101)surface.These dye molecules have been constructed based on phenothiazine as donor while introducing 3,4-ethylenedioxythiophene units as π-spacer connected to different anchor groups,such as acrylic acid(),malonic acid()and cyanoacrylic acid(),as acceptors.These dyes exhibit charge transfer character in the ground and excited states as supported by the UV-vis studies.The results promise that anchor dyes with strong withdrawing CN group have easier injected electron to the conduction band of semiconmductor implying that TMH15-cis and TMH15-trans show better performance among four dyes.Moreover,we have also investigated the effect of the exchange-correlation functional and the solvent on the calculated absorption spectra is of crucial importance for a meaningful comparison between the calculated and the experimental absorption spectra.