染料敏化纳米晶太阳能电池中关键界面的模拟与设计

虽然纳米晶染料敏化太阳能电池（DSSC）是目前新能源研究中的热点领域，但对DSSC中关键界面的理论研究还非常的有限。本项目拟建立一个结合密度泛函理论，经典分子力场，分子动力学的多尺度的模拟方法(QM-FF-MD)，对DSSC中二氧化钛和染料分子之间的关键界面进行理论模拟和机理研究，一方面通过二氧化钛的结构优化、掺杂、化学修饰，调节二氧化钛的能带结构，另一方面通过染料分子以及间隔基链段以及官能团的优化设计，建立界面结构与性能的理性关系，提高和改善染料敏化太阳能电池的性能，并从实验上加以验证。本项目的研究将完善DSSC中关键界面的理论模拟手段和相关机理，提供改善DSSC性能的有效途径，不仅具有显著的理论方法创新性和DSSC优化设计手段的创新性，同时对DSSC向实用化发展也起到积极促进作用。

Although nanocrystalline dye-sensitized solar cells (DSSC) has been studied extensively recently, the theoretical research on the critical interface in DSSC is still very limited. Here we propose to establish a multi-scale protocol combined by density functional theory, classical molecular force field, and molecular dynamics simulations to study the crucial interface between the titanium dioxide and dye molecules in DSSC. We plan to optimize the band structure of TiO2 by doping, chemical modification and optimize the dye molecule by design spacer chain segment and functional substituent. By establishing the rational relationship between the interface structure and properties, we can improve the performance of dye-sensitized solar cells and verify the results by the experiments. This project will provide simulation methods and related mechanism for studying the critical interface in DSSC. It not only provides innovative simulation methods and innovative designs for DSSC, but also expedites the industrialization of DSSC.