A computational approach to the electronic, optical and acid-base properties of Ru(II) dyes for photoelectrochemical solar cells applications

We provide a unified review of recent work carried out on computational investigations of a large series of Ru(II)-polypyridyl complexes effectively employed as solar cells sensitizers in dye-sensitized solar cells (DSCs). The use of methods rooted into Density Functional Theory (DFT) and its Time-Dependent extension (TDDFT) are demonstrated to be powerful tools to describe the electronic and optical properties of metallorganic ruthenium solar cells sensitizers, allowing us to unravel the interplay between their UV-Vis spectral changes and the complexes acid-base properties. This theoretical approach can be used to reproduce and understand the experimental data and also to design and predict the electronic and optical properties of new ruthenium-based sensitizer dyes.