新型有机染料 "3-(5-(4-(二苯基氨基)苯乙烯基)噻吩-2-基)-2-氰基丙烯酸 "在 N 型染料敏化太阳能电池中的最佳供体基团：理论研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-30 DOI:10.1016/j.comptc.2024.114901

Preeti Nanda Sahu, Anjali Devi Vasarla, Rajesh Kumar Kumili, Anik Sen

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引用次数: 0

摘要

利用 DFT 和 TDDFT 方法建立的理论模型探索了有机染料 "3-(5-(4-(二苯基氨基)苯乙烯基)噻吩-2-基)-2-氰基丙烯酸 "的最佳供体基团。我们研究了从文献中获得的七种不同的分子及其衍生物（甲胺、苯、芴、咔唑、苯基苯胺、吲哚利嗪和吡咯利嗪），其中吲哚利嗪和吡咯利嗪衍生物是最有效的供体。这些吲哚利嗪和吡咯利嗪基团衍生物的强大推拉效应在提高染料敏化剂的效率方面发挥了作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N‑type dye-sensitized solar cells: A theoretical investigation

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Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N‑type dye-sensitized solar cells: A theoretical investigation

Theoretical modeling using DFT and TDDFT methods explored optimal donor groups for the organic dye “3-(5-(4-(Diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic Acid”. Seven different moieties and their derivatives mostly used as donors as obtained from the literature (methylamine, benzene, fluorene, carbazole, phenylaniline, indolizine and pyrrolizine) were investigated, and our calculations highlighted indolizine and pyrrolizine derivatives as the most effective donors among those studied. The strong push pull effect of such derivatives of indolizine and pyrrolizine groups played a role in enhancing the efficiency of the dye sensitizers.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.