Molecular design of copolymers based on polyfluorene derivatives for Bulk-heterojunction-type solar cells

Poly{2,7-(9,9′-dihexylfluorene)]-alt-4,7-di(thiophen-2-yl)benzoc]1, 2, 5]thiadiazole]} (PFDTBT) with low band gap was reported as an intriguing and promising donor in Bulk-heterojunction-type solar cells. In this paper, based on the structure of PFDTBT, three new kinds of donor materials: poly{2,7-(9,9′-dihexylfluorene)]-alt-4,7-di(thiophen-2-yl)-1, 2, 5]thiadiazolo3,4-d]pyridazine]} (PFDTTDP), poly{2,7-(9,9′-dihexyloxyfluorene)]-alt-4,7-di(thiophen-2-yl)-1, 2, 5]thiadiazolo3,4-d]pyridazine]} (POFDTTDP), and poly{2,6-(4,4-dihexyl)-4H-cyclopenta2,1-b;3,4-b’]-dithiophene)-alt-4-(1,3,4-thiadiazol-2-yl)-7-(thiophen-2-yl)-1, 2, 5]thiadiazolo3,4-d]pyridazine]} (PCPTTTDP), were designed and computed by density function theory (DFT). The electronic, optical and photovoltaic properties, and charge transport rates were investigated. The reorganization energies for holes and electrons are around 0.11 and 0.08 eV, respectively. It indicates that PFDTTDP, POFDTTDP, and PCPTTTDP are good candidates for donor material. Especially, when 6,6-phenyl-C61-butyric acid methyl ester (PC₆₁BM) functions as acceptor, PCPTTTDP has the most appropriate highest occupied molecular orbital and lowest unoccupied molecular orbital energy, and has the broadest absorption in the near-infrared region.