Research Article
Theoretical Approach of the Rational Design of Methoxy Diphenylamine-Substituted Fluorine-Based HTMs for Highly Efficient Perovskite Solar Cells: DFT/TD-DFT
Issue:
Volume 14, Issue 2, December 2026
Pages:
34-48
Received:
3 July 2026
Accepted:
20 July 2026
Published:
10 August 2026
DOI:
10.11648/j.ijctc.20261402.11
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Abstract: Organic solar cells (OSCs) have attracted significant attention as a promising photovoltaic technology because of their low fabrication cost, lightweight nature, mechanical flexibility, and rapid improvement in power conversion efficiency (PCE). Despite these advances, the development of efficient hole-transporting materials (HTMs) remains a major challenge for further enhancing device performance. In this study, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were employed to rationally design and investigate a series of four methoxy-substituted diphenylamine-based fluorine-containing hole-transporting materials (MDFM1–MDFM4) for photovoltaic applications. The molecular structures were engineered by functionalizing a fluorine-based core with methoxy diphenylamine donor units and terminal acceptor groups, connected via thiophene π-bridges, to improve their optoelectronic properties. The designed molecules were systematically evaluated for frontier molecular orbital energies, energy band gaps, reorganization energies, absorption spectra, charge-transfer characteristics, and photovoltaic parameters. The computational results reveal that structural modification significantly influences the electronic and optical properties of the investigated HTMs. Among the designed compounds, MDFM4 exhibits the most promising performance, with the smallest HOMO–LUMO energy gap (4.44 eV), the lowest electron reorganization energy (0.0144 eV), and the longest maximum absorption wavelength (455 nm in the gas phase), indicating enhanced charge transport and broader light-harvesting capability. In addition, MDFM4 demonstrates improved photovoltaic characteristics, including a higher predicted open-circuit voltage and superior overall photovoltaic performance compared with the reference molecule. These findings demonstrate that rational molecular engineering through terminal acceptor modification is an effective strategy for tuning the optoelectronic properties of fluorine-based HTMs. The present theoretical investigation provides valuable insights for the future design and development of high-performance hole-transporting materials for next-generation organic solar cells.
Abstract: Organic solar cells (OSCs) have attracted significant attention as a promising photovoltaic technology because of their low fabrication cost, lightweight nature, mechanical flexibility, and rapid improvement in power conversion efficiency (PCE). Despite these advances, the development of efficient hole-transporting materials (HTMs) remains a major ...
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,
Usman Ibrahim
