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<p>In this study, the photophysical, electronic, and optoelectronic properties of 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole (DS-1) were investigated using a combination of experimental and theoretical approaches. The surface morphology of DS-1 was analysed using Scanning Electron Microscopy (SEM), revealing a rod-like structure with non-uniform distribution, while Energy Dispersive X-ray Analysis (EDAX) confirmed its elemental composition. Solvatochromic studies demonstrated a significant bathochromic shift in absorption and fluorescence maxima with increasing solvent polarity, indicating enhanced excited-state stabilization through solute–solvent interactions. A notable Stokes shift in hydrogen-bonding solvents highlighted strong intramolecular charge transfer (ICT) effects. The ground and excited-state dipole moments were estimated using solvatochromic correlations, revealing a higher dipole moment in the excited state, confirming significant electronic redistribution upon excitation. Mulliken atomic charge analysis further supported solvent-induced electronic polarization, with DMSO showing the highest charge redistribution due to strong solute–solvent interactions. Frontier Molecular Orbital (FMO) analysis revealed a HOMO–LUMO gap of 3.149&#xa0;eV, suggesting absorption in the UV–visible region. Global Chemical Reactivity Descriptors (GCRD) were used to estimate chemical hardness, electrophilicity, and nucleophilicity, indicating the potential optoelectronic stability of DS-1. To explore practical applications, DS-1 was incorporated as a sensitizer in Dye-Sensitized Solar Cells (DSSCs). The fabricated DSSC exhibited a moderate power conversion efficiency (PCE) of 1.75%, with an open-circuit voltage (V<sub>oc</sub>) of 653.3&#xa0;mV, short-circuit current density (J<sub>sc</sub>) of 4.74&#xa0;mA/cm<sup>2</sup>, and a fill factor (FF) of 56.73%. The findings suggest that structural modifications, such as π-conjugation extension and donor–acceptor engineering, could improve light absorption and charge transport properties, making DS-1 a promising candidate for optoelectronic and photovoltaic applications.</p>

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Design of Highly Fluorescent Imidazole-Based Metal-Free D–Π–A Dye for DSSC Application

  • 期刊论文

  • 发表日期：

    2025年3月29日

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  • Ravi C,
  • Amnah Mohammed Alsuhaibani,
  • Moamen S. Refat,
  • Ravindra M. Kempegowda,
  • C. Pandurangappa

摘要

In this study, the photophysical, electronic, and optoelectronic properties of 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole (DS-1) were investigated using a combination of experimental and theoretical approaches. The surface morphology of DS-1 was analysed using Scanning Electron Microscopy (SEM), revealing a rod-like structure with non-uniform distribution, while Energy Dispersive X-ray Analysis (EDAX) confirmed its elemental composition. Solvatochromic studies demonstrated a significant bathochromic shift in absorption and fluorescence maxima with increasing solvent polarity, indicating enhanced excited-state stabilization through solute–solvent interactions. A notable Stokes shift in hydrogen-bonding solvents highlighted strong intramolecular charge transfer (ICT) effects. The ground and excited-state dipole moments were estimated using solvatochromic correlations, revealing a higher dipole moment in the excited state, confirming significant electronic redistribution upon excitation. Mulliken atomic charge analysis further supported solvent-induced electronic polarization, with DMSO showing the highest charge redistribution due to strong solute–solvent interactions. Frontier Molecular Orbital (FMO) analysis revealed a HOMO–LUMO gap of 3.149 eV, suggesting absorption in the UV–visible region. Global Chemical Reactivity Descriptors (GCRD) were used to estimate chemical hardness, electrophilicity, and nucleophilicity, indicating the potential optoelectronic stability of DS-1. To explore practical applications, DS-1 was incorporated as a sensitizer in Dye-Sensitized Solar Cells (DSSCs). The fabricated DSSC exhibited a moderate power conversion efficiency (PCE) of 1.75%, with an open-circuit voltage (Voc) of 653.3 mV, short-circuit current density (Jsc) of 4.74 mA/cm2, and a fill factor (FF) of 56.73%. The findings suggest that structural modifications, such as π-conjugation extension and donor–acceptor engineering, could improve light absorption and charge transport properties, making DS-1 a promising candidate for optoelectronic and photovoltaic applications.