Novel Dyes Design Based on First Principles and the Prediction of Energy Conversion Efficiencies of Dye-Sensitized Solar Cells

Abstract

With the depletion of fossil energy, solar energy has gradually attracted people’s attention. Dye-sensitized solar cells have developed rapidly in recent years due to their low cost and high conversion efficiency. In this article, based on the theoretical research on the photovoltaic parameters of DSSCs in the early stages of the research team, we have made an accurate prediction of J sc, V oc, and PCE of C286. (The error in our predicted PCE values was 3.33% relative to the experiment.) Also, we further designed a series of new dyes CH1–CH5 by introducing donors and co-acceptors with C286–C288 as the prototype using the DFT/TDDFT method. The PCE of the designed dyes CH2–CH5 exceed the given dye C286, especially the CH3 and CH4 obtained the PCE of 26.2 and 14.5%. This indicates the proposed dyes offer a dramatic improvement on PCE for DSSC devices. Moreover, the designed dyes such as CH3 and CH4 have great potential to be applied to photovoltaic applications, further enabling the design of novel, highly efficient photoactive materials.

BODIPY-Based Macrostructures: A Design Strategy toward Enhancing the Efficiency of Dye-Sensitized Solar Cells

“…Also, considering the compromise between the system size and the computational cost, the choice of the 6-31G­(d) basis set seems more reasonable compared to the extended basis sets. Besides our assessments, the suitability of 6-31G­(d) basis sets for reliably predicting both the ground- and excited-state properties of different types of dyes has been benchmarked in previous studies. − Accordingly, we have selected the TPSSh/6-31G­(d) level of theory with the consideration of solvent effects through the conductor-like polarizable continuum model (CPCM) and the dichloromethane (DCM) solvent. The harmonic frequency analyses were performed at the same level of theory to confirm that all of the obtained geometries correspond to the global minima in the potential energy surfaces.…”

A two-step MM and QM/MM approach to model AIEE of aryloxy benzothiadiazole derivatives for optoelectronic applications

“…The S 1 geometry was taken to compute the fluorescence of the molecule. Solvation has been accomplished with the conductor-like polarizable continuum model (CPCM) 44,45 wherein the absorption has been recorded in cyclohexane, toluene, dichloromethane, and isopropanol solvents, while the emission was calculated in cyclohexane solvent as reported in the literature. 28 To gain insights into the nature of the absorption and emission spectra at the aggregation-induced enhanced emission state, a two-layer ONIOM approach has been adopted.…”

Exploring zinc oxide morphologies for aqueous solar cells by a photoelectrochemical, computational, and multivariate approach

“…[17][18][19][20][21] Among these characteristics, the use of materials that require production and manufacturing processes carried out in mild conditions, the ability of solar cells to work even indoors or in a vertical position, and the possibility of manufacturing flexible devices have emerged and have led to new classes of photovoltaic cells, such as perovskite solar cells [22][23][24][25][26] and dye-sensitized solar cells (DSSCs). [27][28][29][30][31] While the formers have achieved and exceeded the performance of silicon-based photovoltaics, with which they can also be combined in tandem devices, [32][33][34] the DSSCs have unique properties in terms of transparency, variety of available colors, absence of heavy metals in their active components. [35][36][37][38][39] One of the topics currently active in the field of DSSCs concerns the replacement of the organic solvents used for the formulation of the liquid electrolyte with water.…”