Scholarlink

<p>Nonlinear optical (NLO) materials have gained significant scientific attention in the modern era due to their extensive applications in electronics, optics, and telecommunications. In this study, a theoretical NLO investigation was conducted on four photo-isomeric forms of a dithienylcyclopentene (DTECP)-based molecular switch using the DFT approach. The ring closure in the DTECP subunits modulated the electronic structure, resulting in a significant reduction in HOMO–LUMO energy gap to 0.85 eV, which in turn enhanced the NLO response due to increase π-electron delocalization and charge transfer. Among the studied forms, the molecular switch with three closed rings (MS3C) exhibited the highest first-order static hyperpolarizability (9.24 × 10<sup>–28</sup> esu) and switch ratio β<sub>ratio</sub> ~ 3.15 with corresponding three open-ring form because of the better delocalization of the π-electron system, the greater degree of charge transfer and the smaller transition energy in the closed-ring. The highest β<sub>o</sub> value suggests strong electronic polarization in response to an external electric field which is essential for efficient NLO materials. Additionally, TD-DFT calculations revealed a redshift upon ring closure, further validating the molecular switch's excellent photo-switching NLO properties. Thus, this molecular switch, in its different photo-isomeric forms demonstrates strong potential for the fabrication of optoelectronic and sensing devices due to its superior photo-switching NLO response.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Elucidating the impact of photo-isomeric dithienylcyclopentene-based molecular switches for efficient nonlinear optics

  • 期刊论文

  • 发表日期：

    2025年9月4日

查看全文
  • Muhammad Hammad Ali,
  • Falak Chaudhry,
  • Umar Farooq,
  • Muhammad Salman,
  • Riaz Hussain,
  • Muhammad Adnan

摘要

Nonlinear optical (NLO) materials have gained significant scientific attention in the modern era due to their extensive applications in electronics, optics, and telecommunications. In this study, a theoretical NLO investigation was conducted on four photo-isomeric forms of a dithienylcyclopentene (DTECP)-based molecular switch using the DFT approach. The ring closure in the DTECP subunits modulated the electronic structure, resulting in a significant reduction in HOMO–LUMO energy gap to 0.85 eV, which in turn enhanced the NLO response due to increase π-electron delocalization and charge transfer. Among the studied forms, the molecular switch with three closed rings (MS3C) exhibited the highest first-order static hyperpolarizability (9.24 × 10–28 esu) and switch ratio βratio ~ 3.15 with corresponding three open-ring form because of the better delocalization of the π-electron system, the greater degree of charge transfer and the smaller transition energy in the closed-ring. The highest βo value suggests strong electronic polarization in response to an external electric field which is essential for efficient NLO materials. Additionally, TD-DFT calculations revealed a redshift upon ring closure, further validating the molecular switch's excellent photo-switching NLO properties. Thus, this molecular switch, in its different photo-isomeric forms demonstrates strong potential for the fabrication of optoelectronic and sensing devices due to its superior photo-switching NLO response.