Computational optimisation of photoactive dye pairs for designing novel, highly efficient dye-sensitised solar cells.

该项目的总体目标是进一步提高染料敏化太阳能电池（DSC）的功率转换效率，这是一种可有效集成到窗户和可穿戴设备中的可再生能源技术。提高DSC装置的输出电流的一种策略是通过使用吸收太阳光谱的互补区域中的光的多种材料。特别是，该项目的目的是优化关键的捕光材料及其在同一设备中协同使用时的组合。使用这种捕光材料的大型定制数据库，已经确定了众所周知的高性能材料的最佳伙伴材料。电子结构技术正在被用来在其工作环境中对所识别的材料对进行建模，产生的信息将被用于纯粹通过计算手段来预测设备参数。据我们所知，这是第一次将这种预测方法应用于同一设备中的多种捕光材料。通过证明可以在不依赖实验数据的情况下准确预测关键参数，如功率转换效率，通过计算筛选实现了互补材料设计的自动化。接下来的工作将涉及设计一个工作流程，该工作流程可以预测改进的、迄今未见的DSC材料，可能使用机器学习来解决优化问题。这一努力的动机是日益迫切地需要一套多样化的高效可再生能源技术。据估计，40%的能源消耗发生在城市环境中，将高效的DSC集成到城市建筑的窗户中，将最大限度地利用落在表面上的光所收集的能量，否则这些光将被闲置。

The overarching goal of this project is to further the power conversion efficiency of dye-sensitized solar cells (DSCs) - a renewable energy technology that can be effectively integrated into windows and wearables. One tactic to improve output current from a DSC device is by using multiple materials that absorb light in complementary regions of the solar spectrum. In particular, the aims of this project are to optimise key light-harvesting materials and combinations thereof when used synergistically in the same device. Using a large, custom-made database of such light-harvesting materials, optimum partner materials for well known, highly performing ones have been identified. Electronic structure techniques are being used to model the identified material pairs in their working environment, yielding information that will then be used to predict device parameters purely by computational means. This is the first time, to our knowledge, that this predictive method will be applied to multiple light-harvesting materials within the same device. By demonstrating that key parameters, such as power conversion efficiency, can be accurately predicted without relying on experimental data for input, automating the design of complementary materials is enabled via computational screening. The following work will then involve designing a workflow that can predict improved, hitherto unseen DSC materials, potentially using machine learning to tackle the optimisation. This effort is motivated by the increasingly urgent need for a diverse set of efficient renewable energy technologies. With an estimated 40% of energy consumption occurring in an urban environment, integrating efficient DSCs in windows of urban buildings would maximise harvested energy from light falling on surfaces that would otherwise go unused.