Molecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysis

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-10-26 DOI:10.1016/j.jmgm.2024.108894

Cihat Güleryüz , Duha M. Hasan , Masar A. Awad , Azal S. Waheeb , Abrar U. Hassan , Ayesha Mohyuddin , Hussein A.K. Kyhoiesh , Mohammed T. Alotaibi

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Abstract

In this research, molecular modification is employed to see the enhancement in the efficiency of Tyrian Purple (TP), a natural dye, for organic photovoltaic materials. By using Density Functional Theory (DFT) based molecular modeling, seven new structures are designed with pi spacer to extend electron donor moieties. Teheir Frontier Molecular Orbital (FMO) analysis demonstartes their charges with a similar pattern of distributions over their Highest Occupied and Lowed Unocuupied Molecular Orbitals (HOMO/lUMO). This analysls also show their energy gaps (E_gaps) to range around 2.97–3.02 eV. Their maximum absorption wavelength (λ_max) demosntartes 486–490 nm range to indicate their tendency of absorbing light efficiently. Their Transition Density Matrix (TDM) analysis also reveals their facile electronic transitions without a significant charges over spacers. From calculating their photovoltaic paramters, their Light Harvesting Efficiency (LHE) reaches to 72.4–95.5 %. Also their Open Circuit Voltage (V_oc) varies across 1.16–1.34 V. It is found that dyes actively adsorb onto TiO₂ clusters to demonstrate their promise for tuning their Conduction Band (CB). This research is an effort for to evaluate the structural correlations to the develop photovoltaic materials through molecular-level design and optimization.

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作为基于二氧化钛的微调光伏染料材料的酪朊蛹天然染料的分子工程学：DFT 分子分析

本研究采用分子修饰技术来提高天然染料泰利安紫（TP）用于有机光伏材料的效率。通过使用基于密度泛函理论（DFT）的分子建模，设计出了七种带有π间隔物的新结构，以扩展电子供体分子。它们的前沿分子轨道（FMO）分析表明，它们的电荷在最高占位和最低未占位分子轨道（HOMO/lUMO）上的分布模式相似。该分析还显示它们的能隙（Egaps）在 2.97-3.02 eV 左右。它们的最大吸收波长（λmax）介于 486-490 纳米之间，表明它们具有高效吸收光的倾向。它们的跃迁密度矩阵（TDM）分析也表明，它们的电子跃迁非常容易，不会在间隔物上产生大量电荷。通过计算它们的光伏参数，它们的光收集效率（LHE）达到 72.4-95.5%。此外，它们的开路电压（Voc）在 1.16-1.34 V 之间变化。研究发现，染料会主动吸附到二氧化钛团簇上，这证明它们有望调整其传导带（CB）。这项研究旨在通过分子层面的设计和优化，评估开发光伏材料的结构相关性。

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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.