First principles study of thieno[2,3-b]indole-based organic dyes for dye-sensitized solar cells: Screen novel π-linkers and explore the interface between photosensitizers and TiO2

Four organic compounds with different π-linkers are theoretically explored as potential photosensitizers for application in dye-sensitized solar cells (DSSCs). Besides the isolated dyes, the interfacial properties of dyes adsorbed on TiO2 anatase (101) surface are theoretically investigated. The overall conversion efficiency (η) of DSSCs is evaluated by the following items on the basis of the isolated dyes, including structures, absorption...