title: Optical properties of a conjugated-polymer-sensitised solar cell: the effect of interfacial structure.
abstract: 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} TiO2 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 TiO2 models in three-parameter fits to experiment confirm the relative importance of the {100} facet.
authors: Theoretical Chemical and Quantum Physics, School of Applied Sciences, RMIT University, Melbourne, VIC 3001, Australia. daniel.drumm@rmit.edu.au.
authors: Daniel W
authors: DW
authors: Drumm
authors: A
authors: A
authors: Bilic
authors: Y
authors: Y
authors: Tachibana
authors: A
authors: A
authors: Miller
authors: S P
authors: SP
authors: Russo
mesh_terms: D065638:Absorption, Radiation; D004396:Coloring Agents / Q000737:chemistry* / Q000528:radiation effects*; D003198:Computer Simulation; D011211:Electric Power Supplies; D004735:Energy Transfer; D004867:Equipment Design; D019544:Equipment Failure Analysis; D008027:Light; D008422:Materials Testing; D008956:Models, Chemical; D011789:Quantum Theory; D012993:Solar Energy; D013499:Surface Properties / Q000528:radiation effects; D014025:Titanium / Q000737:chemistry* / Q000528:radiation effects*
chemical_list: D004396:Coloring Agents; C009495:titanium dioxide; D014025:Titanium