Design new D-π-A materials for sensitizers for dye-sensitized solar cells: Quantum chemical study

Within this paper, we developed a new series of organic chromophores based on triphenyleamine (TPA) (AL1, AL-2, AL-11 and AL-22) by engineering the structure of the electron donor (D) unit via replacing a phenyle ring or inserting thiophene as a pi-linkage. For the sake of scrutinizing the impact of the TPA donating ability and the spacer upon the photovoltaic, absorptional, energetic, and geometrical characteristic of these sensitizers, density functional theory (DFT) and timedependent DFT (TD-DFT) have been utilized. According to structural characteristics, incorporating the acceptor, pi-bridge and TPA does not result in a perfect coplanar conformation in AL-22. We computed E-HOMO, E-LUMO and bandgap (E-g) energies by performing frequency and groundstate calculations. Next, we performed TD-CAM-B3LYP calculations to compute oscillator strength (f) and the maximum adsorption wavelength (lambda(max)). The absorption bands were extended up to similar to 647 nm for AL-22. The findings demonstrated that AL-22 is the most promising dye among other dyes.

Automated summary

In this paper, a new series of organic chromophores based on triphenylamine (TPA) were developed by modifying the structure of the electron donor unit. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were employed to study the photovoltaic, absorptional, energetic, and geometrical characteristics of these sensitizers. The results showed that AL-22 exhibited the most promising properties among the other dyes.