First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells

Abstract

We design a series of metal-free donor-π-bridge molecules (denoted VB0–VB4) based on a new donor groupullazine donoras sensitizers for dye sensitized solar cell (DSSC) applications. Density functional theory (DFT) and time-dependent DFT calculations reveal that the physical properties of dyes, including spectral response, light harvesting efficiency, and electron injection rate, are systematically improved by combining ullazine donor to a series of length changing π bridges. Dye VB2 is the best candidate thanks to its outstanding performance on key parameters and achieving a balance between competing factors. Compared to two other series of moleculesL and M dyes, which differ from VB dyes by only the donor groupVB dyes have the largest light harvesting efficiency and the largest number of electrons injected to the conduction band of TiO2. These results suggest that the ullazine group can serve as an excellent donor for future DSSC applications.

Influence of position of auxiliary acceptor in D–A–π–A photosensitizes on photovoltaic performances of dye-sensitized solar cells

“…As seen in Table 4, with the strong electron-withdrawing group moving from the donor part to acceptor part, n c is in this trend: WS-1 (0.034) [ WS-11 (0.031) [ W-12 (0.027), which may lead to a low V oc on WS-11 and WS-12. However, not only the variation in n c for dyes is very small, but also the effect of n c on V oc is relatively smaller than that of the surface dipole moment [46]. Thus, combined the analysis of vertical dipole moment with the number of electrons in conduction band, we conclude that WS-12 can exhibit a higher V oc due to its larger dipole moment than WS-1 and WS-11.…”

Efficiency difference between furan- and thiophene-based D–π–A dyes in DSSCs explained by theoretical calculations

“…Furthermore, we made the approximation that the energetics of the dye are not different whether it is in CH 2 Cl 2 solution or attached to TiO 2 lm, which is supported by previous studies performed by Kuciauskas. 27,28 The driving force, D f , can be expressed as 29,30 …”

"Combined Experimental and DFT/TDDFT Study of Berry Dye Chelated Tio2 for DSSC Applications"

“…Organic dyes are the best way to overcome these problems, organic dyes are natural pigments which was extracted from different part of plants such as fruit, flower, wood, and stems. Feng et al 5 have reported metal-free donor-π-bridge molecule has property to transfer the maximum amount of electrons are injected to the conduction band of semiconductor TiO2 suggested that ullazine donor-π-bridge group can be an excellent dye sensitizer for future DSSC applications.Mohr et al 6 have reported anthocyanin dye sensitizers using the hybrid method to find the properties and dynamics of dyes using DFT and TD-DFT. The result showed the anthocyanin has the potential to absorb the near UV region and studied the photoninduced electron from the dye to TiO2.…”