Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei, 106, Taiwan, ROC.
Sci Rep. 2017 Jul 10;7(1):4979. doi: 10.1038/s41598-017-05408-8.
Determining an ideal adsorption configuration for a dye on the semiconductor surface is an important task in improving the overall efficiency of dye-sensitized solar cells. Here, we present a detailed investigation of different adsorption configurations of designed model dyes on TiO anatase (101) surface using first principles methods. Particularly, we aimed to investigate the influence of cyano group in the anchoring part of dye on its adsorption stability and the overall photovoltaic properties such as open circuit voltage, electron injection ability to the surface. Our results indicate that the inclusion of cyano group increases the stability of adsorption only when it adsorbs via CN with the surface and it decreases the photovoltaic properties when it does not involve in binding. In addition, we also considered full dyes based on the results of model dyes and investigated the different strength of acceptor abilities on stability and electron injection ability. Among the various adsorption configurations considered here, the bidentate bridging mode (A3) is more appropriate one which has higher electron injection ability, larger V value and more importantly it has higher dye loading on the surface.
确定染料在半导体表面的理想吸附构型对于提高染料敏化太阳能电池的整体效率是一项重要任务。在这里，我们使用第一性原理方法详细研究了设计的模型染料在 TiO2 锐钛矿（101）表面上的不同吸附构型。特别地，我们旨在研究染料锚固部分氰基的影响对其吸附稳定性和整体光伏性能（如开路电压、电子注入到表面的能力）的影响。我们的结果表明，只有当氰基通过 CN 与表面吸附时，氰基的存在才会增加吸附的稳定性，而当它不参与结合时，会降低光伏性能。此外，我们还基于模型染料的结果考虑了全染料，并研究了不同受体能力对稳定性和电子注入能力的影响。在考虑的各种吸附构型中，桥联双齿模式（A3）是更合适的一种，它具有更高的电子注入能力、更大的 V 值，更重要的是，它在表面上具有更高的染料负载量。
