EXPLORING THE PHOTOVOLTAIC POTENTIALOFQUINONE-BASED D–Π–A DYES: A COMPUTATIONALSTUDYOF THIOPHENE-LINKED ARCHITECTURES
In this work, computational design and evaluation of three donor–π–acceptor (D–π–A) quinone-based dyes for photovoltaic applications was conducted. In the molecular framework, thiophene-based π-linkers (thiophene, dithienothiophene and thienothiophene) were combined with 2-hydroxy-1,4-benzoquinone as a donor andcyanoacrylic acid as an acceptor. Light-harvesting efficiency, density of states, UV-Vis absorption and frontier orbital gaps are investigated using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT). Theelectronic distribution and charge-transfer behaviour were examined using transition density matrices and natural bond orbital analysis. Chemical reactivity descriptors such as ionisation potential, electron affinity, chemical hardness, and electronegativity were computed to understand stability and reactivity trends. Charge transport characteristics were studied through the calculation of reorganisation energies (λₑ and λh) and total λ, alongwithcharge transfer integrals. Photovoltaic efficiency indicators such as open-circuit voltage (eVOC), driving force for dye regeneration (ΔGreg), and electron injection (ΔGinject) were also analysed. According to the findings, the dye withan extended linker chain has better charge transport and optoelectronic characteristics is presumed to be an attractiveoption for dye-sensitised solar cell applications. Overall, these findings advance the understanding of quinone-baseddye architectures and offer valuable design strategies that can guide future computational and experimental effortstoward improving photovoltaic performance.
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