What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell?

We developed a computational procedure to screen many different anchoring groups used or usable to connect a dye to the semiconducting surface in a dye-sensitized solar cell. The procedure leads to a clear identification of the anchoring groups that bind strongly to the surface and facilitate the electron injection at the same time, providing clear-cut indications for the design of new dyes. The complicated interplay of factors that determine the final results (preferred adsorption mode, the anchor’s effect on the dye’s electronic structure, and dye–semiconductor coupling) is illustrated through a few examples showing how chemical intuition can often be misleading in this problem.