Ru(II)-bipyridine complexes connected with p-type semiconductors (p-SCs) are promising systems for photocatalytic applications such as in dye-sensitised solar cells. The photosensitizer-semiconductor interface—governed by the anchoring group—is of vital importance for the electronic properties of the systems as it determines the long-term stability to the semiconductor surface through its binding ability and also affects the hole injection from the dye to the semiconductor. In this contribution, the role of the anchoring groups in ruthenium(II)-bipyridine sensitized p-type semiconductor solar cells has been addressed by quantum chemical calculations based on density functional theory (DFT) and time-dependent DFT. Both, the interaction of a series of anchoring groups with a NiO surface, as well as several thermodynamical parameter governing the efficiency of a Ru(II)-bipyridine dye coupled to these anchoring groups have been determined and analysed. Based on these calculations, new anchors for p-SC with improved properties are proposed. In addition, the influence of aliphatic spacers and the presence of solvents on the properties of the anchored Ru(II)-bipyridine complexes are thoroughly addressed.

与p型半导体（p-SCs）连接的Ru（II）-联吡啶配合物是用于光催化应用（如染料敏化太阳能电池）的有前途的系统。由锚定基团控制的光敏剂-半导体界面对于系统的电子性能至关重要，因为它通过其结合能力决定了半导体表面的长期稳定性，还影响了从染料向空穴注入的空穴注入。半导体。在这一贡献中，已通过基于密度泛函理论（DFT）和时变DFT的量子化学计算解决了钌（II）-联吡啶致敏的p型半导体太阳能电池中锚定基团的作用。一系列锚固基团与NiO表面的相互作用，已经确定并分析了控制与这些锚定基团偶联的Ru（II）-联吡啶染料的效率的几个热力学参数。基于这些计算，提出了具有改进性能的用于p-SC的新锚。另外，彻底解决了脂族间隔基和溶剂的存在对锚定的Ru（II）-联吡啶配合物的性能的影响。