DFT Studies on the electronic structures of indoline dyes for dye-sensitized solar cells

Abstract

A series of indoline dyes with promising efficiency for dye-sensitized solar cell s (DS SCs) w ere st udied usin g the d ensity function al theory at the B3LYP/6-31g (d) level. The ground-state geometries, electronic structures and absorption spectra of these dy es are reported. The calculate d results indi cate that the energy levels of the HOMOs and LUMOs of these dyes are advantageous for electron injection. Their intense and broad absorption bands as well as favorable excited-state energy levels are k ey factors for their outstandi ng efficiencies in DSSCs.