Theoretical Study to Design Efficient Dye-Sensitized Solar Cell (DSSC): A DFT/TDDFT Approach
Abstract
The electronic, optical, and photovoltaic parameters of 2,2′-biquinoline-4,4′-dicarboxylic acid (2BA) were investigated using the B3LYP and M06-2X hybrid functionals of density functional theory (DFT) with the basis set 6-311++G (d, p). The frontier molecular orbital (FMO) energies, absorption wavelengths, and electronic characteristics (total energy and energy range) of the 2BA were calculated using the B3LYP and M06-2X levels of time-dependent DFT (TD-DFT) with the 6-311++G (d, p) basis set. The TD-DFT method, employing the integral equation formalism-polarized continuum model (IEF-PCM), was utilized to investigate electronic transitions within the solvent environment (ethanol and methanol). When calculations performed using two different methods were compared with experimental values, the results closest to the experimental values were obtained using the TD-DFT/B3LYP method in ethanol. Photovoltaic parameters such as light harvesting efficiency (LHE), open-circuit voltage (Voc), driving force for electron injection (ΔGinj), and driving force for dye regeneration (ΔGreg) were similarly calculated and analyzed. LHE calculations showed that the DFT/M06-2X method calculated better values than the TD-DFT/B3LYP method.
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