Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

Abstract

In this work, five novel D–Di–π–A molecules based on ethoxy donor moiety are designed from the reference molecule R to optimize the photovoltaic performance of dye‐sensitized solar cell (DSSC) systems. The geometrical, electronic, optical, and photovoltaic characteristics of the D1–D5 compounds are analyzed. D1–D5 show band gaps (Egap) in the range of 2.13–2.25 eV with the maximum absorption wavelength (λabs) in 427–451 nm. Charge transport characteristics are examined by employing frontier molecular orbitals and density of states. The transition density matrix is employed to predict the characteristics of the electronic excitation mechanisms and the localization of the electronic holes betwixt the donor and acceptor moieties. The data obtained indicate that adding the various auxiliary donors to dye (R) facilitate its electron injection and improve the impact of intramolecular charge‐transfer (ICT), which lead to a red‐shifted absorption. The open‐circuit voltage (Voc) data obtained from theoretical computations vary from 1.26 to 1.30 eV, while the data for the light harvesting efficiency range from 0.97 to 1.00. Indeed, this study may help chemists to synthesize efficient dyes for DSSC.

Exploring optical, electrochemical, thermal, and theoretical aspects of simple carbazole-derived organic dyes

“…TD-DFT serves as a computational tool for comprehending the electronic behaviours of molecules [ [55] , [56] ,], elucidating light absorption in dyes like Cz-BA and Cz-TBA through absorption wavelengths (λ abs ) and oscillator strengths (f). This method simulates electronic transitions over time, aiding researchers in optimizing dyes for diverse applications based on their absorption traits.…”

Performance Evaluation of Natural Dye-Sensitized Solar Cells: A Comparison of Density Functional Theory and Experimental Data on Chlorophyll, Anthocyanin, and Cocktail Dyes as Sensitizers

“…The study was conducted computationally using DFT/TD-DFT with B3LYP/CAM-B3LYP functionals and 6-311G(d,p)/LANL2DZ basis sets. 47,48 This research comprehensively considered the applicability of natural pigments derived from mallow leaves (Malva verticillata) and java plum fruits (Syzygium cumini) as both cosensitizers and individual sensitizers in DSSC, theoretically and experimentally. In M. verticillata leaves, the primary lightharvesting pigments are chlorophyll b, whereas the dyes from fruits of S. cumini are abundant in anthocyanins.…”

“…They also investigated the effect of hybridizing natural dyes from Ixora floral with graphene quantum dots (GQDs) to improve the efficiency of DSSCs. The study was conducted computationally using DFT/TD-DFT with B3LYP/CAM-B3LYP functionals and 6-311G­(d,p)/LANL2DZ basis sets. , …”

A theoretical review of passivation technologies in perovskite solar cells

“…Potential passivators encompass cation and anions dopants [12] , one-(1D) [13] or two-dimensional (2D) materials [14] , Lewis acid-based adducts [15] , alkylammonium halogen salts [16] , and hydrophobic organic molecules [17] . Several comprehensive review papers have delved into the properties and potential applications of these passivation materials [6,18,19] . However, the full atomic-level impact of passivators on solar cell performance remains challenging to grasp solely through experimental results, owing to the limitations of characterization techniques.…”