TiO₂ Anode Modification And Mechanism Of Charge Transport In Dye-sensitized Solar Cells

TiO₂ crystal,because of its excellent properties,is widely used in anode manufacturing of dye-sensitized solar cells.However,excessively wide bandgap limits its solar energy utilization.In order to match the solar spectrum,we have to reduce its bandgap.In this paper,we studied doped?TiO₂?₁₂ cluster and the electron transport properties when TiO₂ cluster interacted with the dye molecules.This paper mainly completed the following work:1.Doped?TiO₂?₁₂ quantum ring structure with nonmetal and compounds,calculated and analyzed their geometry,average binding energy,energy level and electron density distribution etc.After analysis we found that the bandgaps of the doped quantum rings are smaller than the initial one,and their structural stability is very good,together with the relatively high average binding energy.2.Designed cluster?TiO₂?38 and?TiO₂?40,analyzed the two clusters' geometric structure,average binding energy,energy level,electron density distribution and the like.After analysis we found that the bandgaps of cluster?TiO₂?38 is smaller than?TiO₂?40,which is more conducive to electronic transitions and photoelectric conversion,together with a larger average binding energy and a more uniform electron density distribution.3.According to JZ145 dye molecules we designed JZ145 C,after comparative and analysis we found that the photoelectric properties of the two dyes are quite good.By adsorbing fragments of the two kinds of dye molecules on?TiO₂?38 cluster surface,we found that,all of the three kinds of adsorption the adsorption energies of JZ145 CS were higher than JZ145 S.But the electron transfer rate of monodentate connection adsorption is too low,so it isn't an ideal adsorption style.