Computational Investigation of the Influence of π‐Bridge Conjugation Order of Thiophene and Thiazole Units in Triphenylamine Based Dyes in Dye‐Sensitized Solar Cells

Abstract

In this study, ten triphenylamine based dyes were investigated by varying the π‐bridge size with a different order of thiophene and thiazole units to understand their potential use in dye‐sensitized solar cells (DSSCs). Geometry optimization, the energy levels and electron density of the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and UV‐visible absorption spectra were calculated using density functional theory (DFT) and time‐dependent DFT (TD‐DFT) methods. The electron injection driving force, dye regeneration driving force, natural bond orbital (NBO) analysis of dye‐(TiO2)8 cluster and dye reorganization energy were calculated to predict the most suitable dyes for DSSC application. Dye 4 ((Z)‐2‐cyano‐3‐(2′‐((E)‐4‐(diphenylamino)styryl)‐[2, 5′‐bithiazol]‐4‐yl)acrylic acid) followed by Dye 6 ((Z)‐2‐cyano‐3‐(5‐(2‐((E)‐4‐(diphenylamino)styryl)thiazol‐5‐yl)thiophen‐3‐yl)acrylic acid) having two linker moieties were identified as the potential candidates.

Pyrrole/thiophene π‐bridged two triphenylamine electron donor and substituted thiobarbituric electron acceptor for D‐π‐A‐D‐featured DSSC applications

“…(TiO 2 ) 8 were largely used as model surface in DSSCs which reproduce the experimental results. [ 11,34,35 ] Figure 5 shows the optimized structures of dyes adsorption on the (TiO 2 ) 8 surface. TPAA1 adsorbed on (TiO 2 ) 8 surface through the O⋯Ti short contact (1.90 Å).…”

Exploring the synergy between copper electrolytes and molecularly engineered thiocyanate‐free cyclometalated ruthenium sensitizers for dye‐sensitized solar cells

“…Moreover, by substituting different functional groups (electron donating or electron withdrawing) on the cyclometalating ligand, the redox potential of the sensitizer can be tuned. This tunability enables the sensitizer to be compatible with alternating redox shuttles based on Cu and Co complexes, expanding the range of potential applications 23–26 . By making a trisheteroleptic cyclometalated ruthenium sensitizer free of the thiocyanate ligand, Curtis et al.…”