How to screen a promising anchoring group from heterocyclic components in dye sensitized solar cell:A theoretical investigation

Abstract Inspired by the successful application of heterocyclic components as robust anchoring groups in porphyrin dyes, we designed three novel organic analogues utilizing indenoperylene-based dye C275 as the skeleton prototype and three different heterocyclic units as anchoring groups in this research. In light of the theoretical studies on these three investigated dyes and the corresponding dye/(TiO 2 ) 38 compounds, two heterocyclic units (tropolone and 8-carboxylquinoline) were screened as alternative anchoring groups for dye-sensitized solar cells (DSCs). Especially, An1 and An2 dyes based on these two anchoring units show their remarkable performances in interfacial properties compared to those of C275 dye, involving larger conduction band CB up-shift (An1/(TiO 2 ) 38 , ΔE CB  = 0.23eV and An2/(TiO 2 ) 38 , ΔE CB  = 0.20eV) system, distinguished balance between the electron injection rate (An1/(TiO 2 ) 38 , k inj  = 8.71 × 10 14 s −1 and An2/(TiO 2 ) 38 , k inj  = 8.52 × 10 14 s −1 ) and electron–hole recombination (An1/(TiO 2 ) 38 , k rec  = 1.63 × 10 7 s −1 and An2/(TiO 2 ) 38 , k rec  = 2.75 × 10 7 s −1 ). Therefore, this work may be supplied several promising candidate for experimental synthesis in organic dye sensitized solar cells.