article · Polymers
This study investigates a newly designed group of donor-pi-acceptor molecular structures created for organic solar cells. The molecular framework incorporates phenothiazine as the donor, furan as the conjugated spacer, and derivatives of a thienyl-fused group as the end-group acceptors. Using density functional theory and time-dependent density functional theory simulations, the effects of adding bromine substituents to different positions on the end-group acceptors were evaluated across six tailored compounds. The computational results demonstrate that these structural modifications directly affect the optoelectronic and photophysical properties of the materials. All of the proposed compounds show open-circuit voltages exceeding 1.5 volts, favourable energy bandgaps between 2.14 and 2.30 electronvolts, and high dipole moments ranging from 9.23 to 10.90 debye. These analyses provide fundamental design principles for enhancing organic solar cell materials using halogenated compounds.
Improving the efficiency of organic solar cells requires molecular materials that can effectively absorb light and transfer electrical charge. Computational modelling enables researchers to test and refine new chemical architectures prior to complex synthesis. By showing how specific bromine substitutions improve electronic properties and voltage potential, this research offers clearer design rules for creating higher-performing materials for clean energy technologies.
This research could inform the development of improved light-harvesting materials for organic photovoltaic manufacturers and molecular designers. Because the findings rely entirely on theoretical density functional theory simulations without reported chemical synthesis or experimental device testing, the technology is at an early research stage and remains distant from practical commercial use.
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This paper explores a novel group of D-π-A configurations that has been specifically created for organic solar cell applications. In these material compounds, the phenothiazine, the furan, and two derivatives of the thienyl-fused IC group act as the donor, the π-conjugated spacer, and the end-group acceptors, respectively. We assess the impact of substituents by introducing bromine atoms at two potential substitution sites on each end-group acceptor (EG1 and EG2). With the donor and π-bridge held constant, we have employed density functional theory and time-dependent DFT simulations to explore the photophysical and optoelectronic properties of tailored compounds (M1-M6). We have demonstrated how structural modifications influence the optoelectronic properties of materials for organic solar cells. Moreover, all proposed compounds exhibit a greater V<sub>oc</sub> exceeding 1.5 V, a suitable HOMO-LUMO energy gap (2.14-2.30 eV), and higher dipole moments (9.23-10.90 D). Various decisive key factors that are crucial for exploring the properties of tailored compounds-frontier molecular orbitals, transition density matrix, electrostatic potential, open-circuit voltage, maximum absorption, reduced density gradient, and charge transfer length (D<sub>index</sub>)-were also explored. Our analysis delivers profound insights into the design principles of optimizing the performance of organic solar cell applications based on halogenated material compounds.
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DOI: 10.3390/polym17010115
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