Regulation of charge transfer and photophysical properties of porphyrin-based hole transport materials by functional group substitution: DFT and TD-DFT investigations.

IF 3 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2026-05-03 DOI:10.1016/j.jmgm.2026.109432

Xueling Zhang, Ying Yu, Peng Song, Fengcai Ma, Yuanzuo Li

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引用次数: 0

Abstract

Hole transport materials (HTMs), which are integral constituents of perovskite solar cells (PSCs), play a crucial role in determining their photovoltaic efficiency and long-term stability. This study used quantum chemistry methods to theoretically investigate the promising chlorophyll derivative molecule ZnChl-2 and its designed molecules (ZnChl-Z1∼ZnChl-Z3). The findings indicated that the substitution of diverse functional groups exerted a significant impact on the electronic and optical characteristics of the molecule. The data showed that three new molecules' energy levels were found to be inferior to that of ZnChl, and their energy levels matched well with perovskite. Three new molecules' solubility have been markedly enhanced compared with that of molecule ZnChl. Moreover, the wavelength of maximum absorption of the molecule ZnChl-Z1 is blue-shifted as compared to ZnChl. The new molecules ZnChl-Z1 and ZnChl-Z3 demonstrate a marked enhancement in hole mobility in comparison with the ZnChl, with ZnChl-Z1 exhibiting the superior level of hole mobility among them. Consequently, the molecule ZnChl-Z1 demonstrates superior overall performance compared to the other three molecules, thereby positioning it as a prospective optimal candidate for HTMs.

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官能团取代对卟啉基空穴输运材料的电荷转移和光物理性质的调控：DFT和TD-DFT研究。

空穴输运材料（HTMs）是钙钛矿太阳能电池（PSCs）的重要组成部分，在决定其光伏效率和长期稳定性方面起着至关重要的作用。本研究利用量子化学方法对叶绿素衍生物ZnChl-2及其设计分子（ZnChl-Z1 ~ ZnChl-Z3）进行了理论研究。结果表明，不同官能团的取代对分子的电子和光学特性有显著影响。数据表明，有3个新分子的能级低于ZnChl，且与钙钛矿的能级匹配良好。与ZnChl分子相比，三个新分子的溶解度明显提高。与ZnChl相比，ZnChl- z1分子的最大吸收波长发生蓝移。与ZnChl相比，新分子ZnChl- z1和ZnChl- z3的空穴迁移率明显提高，其中ZnChl- z1的空穴迁移率更高。因此，与其他三种分子相比，ZnChl-Z1分子表现出更优越的整体性能，从而将其定位为HTMs的潜在最佳候选分子。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.