Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells

[摘要] The molecular structures and UV-visible absorption spectra of complex photosensitizers comprising oxadiazole isomers as theπ-bridges were analyzed by density functional theory (DFT) and time-dependent DFT. The ground state and excited state oxidation potentials, HOMOs and LUMOs energy levels, and electron injection from the dyes to semiconductor TiO2have been computed in vacuum here. The results show thatall of the dyes maypotentially be good photosensitizers in DSSC. To justify the simulation basis, N3 dye was also simulated under the similar conditions. Simulated absorption spectrum, HOMO, LUMO, and band gap values of N3 were compared with the experimental values. We also computed the electronic structure properties andabsorption spectraof dye/(TiO2)8systemsto elucidate the electron injection efficiency at the interface. This work is expected to give proper orientation for experimental synthesis.

[学科分类] 材料工程