关于苏铁花和硒苏铁花增强非线性光学响应的理论研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-09-25 DOI:10.1016/j.cplett.2024.141644

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引用次数: 0

摘要

为了开发用于光电应用的高效 NLO 材料，我们从理论上研究了掺杂超卤素的素馨花和硒素馨花。研究采用 DFT/B3LYP-D3/6-311++G(2d,2p) 基集完成。使用垂直电离能和电子密度差图（EDDM）方法评估了这些复合物的 NLO 特性。EDDM 结果显示，电子从磺花转移到超卤素会导致一种供体-受体机制，从而增强超极化性。与未掺杂配体相比，掺杂了超卤素的硫华表现出更突出的 NLO 特性，包括静态和动态 NLO 特性。这种增强是由于砜和掺杂超卤素之间的中心对称变形和电荷转移。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers

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Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers

To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.