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<p>Nonlinear optical (NLO) properties of 7-vinyl-4-(4-vinyl-1H-benzo[d]imidazol-7yl)benzo[d]thiazole (BiTh) derivatives have been studied theoretically using DFT and TD-DFT methods. The optical and electronic structure properties of BiTh derivatives, including their frontier molecular orbitals (FMOs), energy band gap (<i>E</i><sub>g</sub>), charge transport and injection properties, excited state properties, and NLO properties, have also been studied in relation to the effects of electron-donating and electron-withdrawing substituents. This study aims to investigate the optical and charge transport characteristics of BiTh derivatives for potential NLO applications. The BiTh derivatives analyzed exhibit a narrower <i>E</i><sub>g</sub>, lower electron reorganization energy (<i>λ</i><sub>e</sub>), higher electron transport rate (<i>K</i><sub>e</sub>), lower absorption energy (<i>E</i><sub>abs</sub>), longer absorption wavelength, and greater hyperpolarizability (<i>β</i>) compared to urea, making them more promising NLO-active materials. Notably, BiTh3 (lowest <i>E</i><sub>g</sub> = 1.78&#xa0;eV and greatest <i>β</i> = 724.069 × 10<sup>−30</sup> esu than others) and BiTh2 (lowest <i>λ</i><sub>e</sub> = 0.30&#xa0;eV, highest <i>K</i><sub>e</sub> = 6.59 × 10<sup>14</sup>&#xa0;s<sup>−1</sup>, and high <i>β</i> = 553.190 × 10<sup>−30</sup> esu than others) demonstrate particularly promising optoelectronic properties suitable for NLO applications.&#xa0;</p> Graphical Abstract <p></p>

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Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe

  • 期刊论文

  • 发表日期：

    2025年5月2日

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  • Reshad Bushra Ahmed,
  • Abreham Dinku Yadete,
  • Boobalan Maria Susai

摘要

Nonlinear optical (NLO) properties of 7-vinyl-4-(4-vinyl-1H-benzo[d]imidazol-7yl)benzo[d]thiazole (BiTh) derivatives have been studied theoretically using DFT and TD-DFT methods. The optical and electronic structure properties of BiTh derivatives, including their frontier molecular orbitals (FMOs), energy band gap (Eg), charge transport and injection properties, excited state properties, and NLO properties, have also been studied in relation to the effects of electron-donating and electron-withdrawing substituents. This study aims to investigate the optical and charge transport characteristics of BiTh derivatives for potential NLO applications. The BiTh derivatives analyzed exhibit a narrower Eg, lower electron reorganization energy (λe), higher electron transport rate (Ke), lower absorption energy (Eabs), longer absorption wavelength, and greater hyperpolarizability (β) compared to urea, making them more promising NLO-active materials. Notably, BiTh3 (lowest Eg = 1.78 eV and greatest β = 724.069 × 10−30 esu than others) and BiTh2 (lowest λe = 0.30 eV, highest Ke = 6.59 × 1014 s−1, and high β = 553.190 × 10−30 esu than others) demonstrate particularly promising optoelectronic properties suitable for NLO applications. 

Graphical Abstract