Computational study of new small molecules D-A based on triphenylamines for bulk heterojunction solar cells (BHJ)

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-29 DOI:10.1016/j.comptc.2024.114899

Rahma El Mouhi , Ahmed Slimi , Souad El Khattabi , Adil Touimi Benjelloun , Asmae Fitri , Mohammed Benzakour , Mohammed Mcharfi , Mustafa Kurban

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Abstract

In this computational study, four donor–acceptor (D–A) small molecules were constructed using indacenodithiophene triphenylamine (IDTTPA) as the donor, with modifications made to the acceptor units intended for use in organic bulk heterojunction (BHJ) solar cells. Their electrical and optical properties were determined through density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques. To ascertain the impact of acceptor group modifications on intramolecular electron delocalization and light absorption capabilities, several key variables were examined. Based on the results, it was determined that molecule SM4 demonstrated the best performance among the designed compounds. It exhibited a maximum wavelength of 594 nm, a narrow energy gap of 1.91 eV, a low-lying HOMO energy level of −4.512 eV in its absorption spectra, and a theoretical power conversion efficiency (PCE) of 8 %. This research provides valuable insights for the development of efficient D-A compounds for use in organic solar cells.

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用于体异质结太阳能电池 (BHJ) 的基于三苯胺的新型小分子 D-A 的计算研究

在这项计算研究中，以茚并二噻吩三苯胺（IDTTPA）为供体构建了四个供体-受体（D-A）小分子，并对受体单元进行了修改，以用于有机体异质结（BHJ）太阳能电池。通过密度泛函理论（DFT）和随时间变化的 DFT（TD-DFT）技术确定了它们的电学和光学特性。为了确定受体基团修饰对分子内电子析出和光吸收能力的影响，对几个关键变量进行了研究。结果表明，在所设计的化合物中，分子 SM4 的性能最佳。它的最大波长为 594 nm，能隙窄至 1.91 eV，吸收光谱中的低位 HOMO 能级为 -4.512 eV，理论功率转换效率 (PCE) 为 8%。这项研究为开发用于有机太阳能电池的高效 D-A 化合物提供了宝贵的启示。

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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.