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<p>This study explores the synthesis and properties of two newly developed di-anchoring organic sensitizers featuring quinoxaline acceptors for dye-sensitized solar cells, employing Density Functional Theory (DFT) and its time-dependent counterpart (TD-DFT). The aim is to evaluate their capacity to deliver promising photovoltaic performance alongside significant nonlinear optical (NLO) properties, which hold potential for optoelectronic applications. Comprehensive computational analyses were undertaken, including assessments of HOMO-LUMO characteristics, UV absorption spectra, density of states (DOS), molecular electrostatic potential (MEP), and reduced density gradient (RDG) mapping for the innovative sensitizers. The HOMO and LUMO energy levels were analyzed to highlight their critical role in enhancing electron injection efficiency and facilitating dye regeneration. Key parameters such as energy gaps (Eg) and open-circuit photovoltage (Voc) were examined to glean insights into the chemical reactivity of the studied molecules. Moreover, studied quinoxalines demonstrated high dipole moments, strong linear polarizabilities, and noteworthy hyperpolarizabilities, indicating their potential as efficient NLO materials. The findings spotlight these organic sensitizers as viable candidates for integration into dye-sensitized solar cells while underscoring their performance capabilities in NLO applications. This research contributes to the systematic development of advanced dyes, offering a pathway to further improving DSSC efficiency.Unlike earlier quinoxaline-based sensitizers that predominantly utilized alkoxy or short thiophene π-bridges, the current dyes incorporate extended conjugation and more robust electron-withdrawing substituents on the quinoxaline acceptor. These advancements lead to a deeper LUMO level, greater electron injection driving force, and enhanced light absorption in the visible spectrum. The synergy of structural planarization and refined electronic properties sets these sensitizers apart from prior designs, resulting in higher predicted Voc values and superior interfacial charge transfer performance.</p>

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Synthesis, DFT and TD-DFT study of the nonlinear optical and electronic properties of new quinoxaline acceptors for dye-sensitized solar cells

  • 期刊论文

  • 发表日期：

    2025年11月25日

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  • Nosrat Madadi Mahani,
  • Fatemeh Mostaghni

摘要

This study explores the synthesis and properties of two newly developed di-anchoring organic sensitizers featuring quinoxaline acceptors for dye-sensitized solar cells, employing Density Functional Theory (DFT) and its time-dependent counterpart (TD-DFT). The aim is to evaluate their capacity to deliver promising photovoltaic performance alongside significant nonlinear optical (NLO) properties, which hold potential for optoelectronic applications. Comprehensive computational analyses were undertaken, including assessments of HOMO-LUMO characteristics, UV absorption spectra, density of states (DOS), molecular electrostatic potential (MEP), and reduced density gradient (RDG) mapping for the innovative sensitizers. The HOMO and LUMO energy levels were analyzed to highlight their critical role in enhancing electron injection efficiency and facilitating dye regeneration. Key parameters such as energy gaps (Eg) and open-circuit photovoltage (Voc) were examined to glean insights into the chemical reactivity of the studied molecules. Moreover, studied quinoxalines demonstrated high dipole moments, strong linear polarizabilities, and noteworthy hyperpolarizabilities, indicating their potential as efficient NLO materials. The findings spotlight these organic sensitizers as viable candidates for integration into dye-sensitized solar cells while underscoring their performance capabilities in NLO applications. This research contributes to the systematic development of advanced dyes, offering a pathway to further improving DSSC efficiency.Unlike earlier quinoxaline-based sensitizers that predominantly utilized alkoxy or short thiophene π-bridges, the current dyes incorporate extended conjugation and more robust electron-withdrawing substituents on the quinoxaline acceptor. These advancements lead to a deeper LUMO level, greater electron injection driving force, and enhanced light absorption in the visible spectrum. The synergy of structural planarization and refined electronic properties sets these sensitizers apart from prior designs, resulting in higher predicted Voc values and superior interfacial charge transfer performance.