Optical properties of a conjugated-polymer-sensitised solar cell: the effect of interfacial structure

Dye-sensitised solar cells (DSSCs) have sparked considerable interest over two decades. Recently, a method of polymer-wire sensitisation was demonstrated; the polymer is suggested to form a hole transport pathway (wire) following initial charge separation. We predict the optical properties of this polymer in various interfacial configurations, including the effects of chain length and attachment to {100} or {101} TiO 2 facets. Contrary to most DSSCs, the {100} facet model best describes the experimental spectrum, predicting a relative thickness of 5.7 ± 0.2 μm, although {101} attachment, if implemented, may improve collection efficiency. Long chains are optimal, and stable attachment sites show minimal differences to absorbance in the major solar emission (visible) band. Combinations of {100}, {101}, and pseudo-bulk TiO 2 models in three-parameter fits to experiment confirm the relative importance of the {100} facet. Organic dye chemically adsorbed onto {100} facet of TiO 2 : experimental absorption better matched by the non-standard facet.