Cole Jacqueline M, Mayer Ulrich F J
Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot OX11 0QX, United Kingdom.
Langmuir. 2022 Jan 25;38(3):871-890. doi: 10.1021/acs.langmuir.1c02165. Epub 2022 Jan 11.
In this feature article, we discuss the fundamental use of materials-characterization methods that determine structural information on the dye···TiO interface in dye-sensitized solar cells (DSCs). This interface is usually buried within the DSC and submerged in solvent and electrolyte, which renders such metrological work nontrivial. We will show how - X-ray reflectometry (XRR), atomic-force microscopy (AFM), grazing-incidence X-ray scattering (GIXS), pair-distribution-function analysis of X-ray diffraction data (gaPDF), and - neutron reflectometry (NR) can be used to deliver specific structural information on the dye···TiO interface regarding dye anchoring, dye aggregation, molecular dye orientation, intermolecular spacing between dye molecules, interactions between the dye molecules and the TiO surface, and interactions between the dye molecules and the electrolyte components and precursors. Some of these materials-characterization techniques have been developed specifically for this purpose. We will demonstrate how the direct acquisition of such information from materials-characterization experiments is crucial for assembling a holistic structural picture of this interface, which in turn can be used to develop DSC design guidelines. Moreover, we will show how these methodologies can be used in the experimental-validation process of "design-to-device" pipelines for big-data- and machine-learning-based materials discovery. We conclude with an outlook on further developments of this design-to-device approach as well as the materials characterization of more dye···TiO interfacial structures that involve known DSC dyes using the methods described herein. In addition, we propose to combine these formally disparate metrologies so that their complementary merits can be exploited simultaneously. New metrologies of this kind could serve as a "one-stop-shop" for the materials characterization of surfaces, interfaces, and bulk structures in DSCs and other devices with layered architectures.
在这篇专题文章中，我们讨论了材料表征方法的基本用途，这些方法可确定染料敏化太阳能电池（DSC）中染料···TiO界面的结构信息。该界面通常深埋于DSC内部，并浸没在溶剂和电解质中，这使得此类计量工作并非易事。我们将展示如何利用X射线反射率测量（XRR）、原子力显微镜（AFM）、掠入射X射线散射（GIXS）、X射线衍射数据的对分布函数分析（gaPDF）以及中子反射率测量（NR）来提供有关染料···TiO界面的特定结构信息，包括染料锚定、染料聚集、分子染料取向、染料分子间的分子间距、染料分子与TiO表面之间的相互作用以及染料分子与电解质成分和前体之间的相互作用。其中一些材料表征技术就是专门为此目的而开发的。我们将证明，从材料表征实验中直接获取此类信息对于构建该界面的整体结构图像至关重要，而这反过来又可用于制定DSC设计指南。此外，我们将展示这些方法如何用于基于大数据和机器学习的材料发现的“从设计到器件”流程的实验验证过程。我们以对这种从设计到器件方法的进一步发展以及使用本文所述方法对更多涉及已知DSC染料的染料···TiO界面结构进行材料表征的展望作为结尾。此外，我们建议将这些形式上不同的计量方法结合起来，以便能同时利用它们的互补优点。这种新的计量方法可作为一种“一站式服务”，用于对DSC和其他具有分层结构的器件中的表面、界面和体结构进行材料表征。
