Generation of chemical library of near-IR dyes for photovoltaics applications

IF 4.1 3区工程技术 Q2 CHEMISTRY, APPLIED

Dyes and Pigments Pub Date : 2024-08-31 DOI:10.1016/j.dyepig.2024.112429

Yurong Guan , Mudassir Hussain Tahir , Yasser M. Riyad , Amir Badshah , Zeinhom M. El-Bahy

引用次数: 0

Abstract

The dyes with light absorption ability in extended spectrum have huge potential in various photovoltaics applications. Absorption maxima (Lambda max) is predicted using machine learning (ML). Multiple machine learning models are used. Random Forest is best model among the tried ML models. A library of new dyes is created using python-based tool. Absorption maxima of newly generated dyes is predicted using best ML model (Random Forest). The generated library of dyes is visualized using Uniform Manifold Approximation and Projection (UMAP) plot. 30 dyes with absorption in extended spectrum are selected. Synthetic accessibility assessment is done to check ease of synthesis of selected dyes and to further narrow down the number of potential candidates. Structural behavior of selected dyes is studied using hierarchical cluster analysis. This study offers a theoretical framework for developing potential dyes that could exhibit light absorption in near-IR region of solar spectrum.

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生成用于光伏应用的近红外染料化学库

具有扩展光谱吸收能力的染料在各种光伏应用中具有巨大潜力。吸收最大值（Lambda max）是通过机器学习（ML）来预测的。使用了多种机器学习模型。在尝试过的 ML 模型中，随机森林是最好的模型。使用基于 python 的工具创建了一个新染料库。使用最佳 ML 模型（随机森林）预测新生成染料的最大吸收率。生成的染料库使用统一曲面逼近和投影（UMAP）图进行可视化。选择了 30 种具有扩展光谱吸收的染料。为了检查所选染料的合成难易程度，并进一步缩小潜在候选者的数量，还对合成可得性进行了评估。使用分层聚类分析法研究了所选染料的结构行为。这项研究为开发可在太阳光谱近红外区域表现出光吸收能力的潜在染料提供了一个理论框架。

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

Dyes and Pigments 工程技术-材料科学：纺织

CiteScore

8.20

自引率

13.30%

发文量

933

审稿时长

33 days

期刊介绍： Dyes and Pigments covers the scientific and technical aspects of the chemistry and physics of dyes, pigments and their intermediates. Emphasis is placed on the properties of the colouring matters themselves rather than on their applications or the system in which they may be applied. Thus the journal accepts research and review papers on the synthesis of dyes, pigments and intermediates, their physical or chemical properties, e.g. spectroscopic, surface, solution or solid state characteristics, the physical aspects of their preparation, e.g. precipitation, nucleation and growth, crystal formation, liquid crystalline characteristics, their photochemical, ecological or biological properties and the relationship between colour and chemical constitution. However, papers are considered which deal with the more fundamental aspects of colourant application and of the interactions of colourants with substrates or media. The journal will interest a wide variety of workers in a range of disciplines whose work involves dyes, pigments and their intermediates, and provides a platform for investigators with common interests but diverse fields of activity such as cosmetics, reprographics, dye and pigment synthesis, medical research, polymers, etc.