Selection of green solvents for organic photovoltaics by reverse engineering,Molecular Systems Design & Engineering

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Selection of green solvents for organic photovoltaics by reverse engineering
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2021-11-18 , DOI: 10.1039/d1me00151e
Jing Wang ₁ , Ivonne Rodriguez-Donis ₂ , Sophie Thiebaud-Roux ₂ , Olzhas A. Ibraikulov ₁ , Nicolas Leclerc ₃ , Patrick Lévêque ₁ , Vincent Gerbaud ₄ , Markus Kohlstädt ₅ , Thomas Heiser ₁

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For a sustainable scale-up of solution-processed organic photovoltaic modules, the replacement of toxic solvents, generally used at laboratory scale, by alternative “green” solvents with a reduced impact on the environment and human health is a critical pre-requisite. Yet, because of the complex relationship between solvent properties and device performance, the selection of alternative solvents relies primarily on time-consuming and costly trial-and-error approaches. In this work we propose a new methodology involving prediction of molecular properties and reverse design for a more efficient and less empirical selection of green and bio-sourced solvents. The method is applied to four different donor–acceptor blends including polymers and small molecules. It allows to establish lists of possible alternative solvents ranked quantitatively by a global performance function encompassing all target properties. The actual performance of the highest ranked solvents are evaluated by using the selected solvents to elaborate photovoltaic devices and comparing the power conversion efficiencies with those obtained with devices processed from halogenated solutions. In all cases, the photovoltaic performances obtained with the alternative solvents are similar or superior to those of the standard devices, confirming the relevance of the new solvent selection method for solution-processed organic photovoltaic devices.

中文翻译：

逆向工程选择有机光伏绿色溶剂

对于溶液处理有机光伏组件的可持续放大，用对环境和人类健康影响较小的替代“绿色”溶剂替代通常在实验室规模使用的有毒溶剂是一个关键的先决条件。然而，由于溶剂特性和设备性能之间的复杂关系，替代溶剂的选择主要依赖于耗时且昂贵的反复试验方法。在这项工作中，我们提出了一种新的方法，涉及分子特性的预测和反向设计，以更有效地、更少地选择绿色和生物来源的溶剂。该方法适用于四种不同的供体-受体混合物，包括聚合物和小分子。它允许建立由包含所有目标属性的全局性能函数进行定量排名的可能替代溶剂的列表。排名最高的溶剂的实际性能是通过使用选定的溶剂来制作光伏器件并将功率转换效率与从卤化溶液加工的器件获得的功率转换效率进行比较来评估的。在所有情况下，使用替代溶剂获得的光伏性能与标准器件相似或优于标准器件，证实了新溶剂选择方法对溶液处理有机光伏器件的相关性。排名最高的溶剂的实际性能是通过使用选定的溶剂来制作光伏器件并将功率转换效率与从卤化溶液加工的器件获得的功率转换效率进行比较来评估的。在所有情况下，使用替代溶剂获得的光伏性能与标准器件相似或优于标准器件，证实了新溶剂选择方法对溶液处理有机光伏器件的相关性。排名最高的溶剂的实际性能是通过使用选定的溶剂来制作光伏器件并将功率转换效率与从卤化溶液加工的器件获得的功率转换效率进行比较来评估的。在所有情况下，使用替代溶剂获得的光伏性能与标准器件相似或优于标准器件，证实了新溶剂选择方法对溶液处理有机光伏器件的相关性。

更新日期：2021-11-24

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