25 August 2017 Multiscale study of the formation of the PFI:PSS:PEDOT super structure and its HOMO-LUMO energies
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The vertically self-organized concentration profile of the PSS:PEDOT:PFI layer from mesoscale DPD simulations presented in the previous contribution were inversely mapped back into atomistic scale. DFT quantum calculations were then performed to understand the nature of the formation of the PFI:PSS:PEDOT complex. Hydrogen bond bonding energy and deprotonation energy were obtained accordingly. The charge states of PSS polymer chain in this complex and its effects on the HOMO-LUMO (the work function) were discussed. The DFT quantum calculation revealed the formation of complex hydrogen bonding networks leading to the formation of super PFI:PSS:PEDOT structure. PFI was found to be a stronger H donor than PSS. The adding of PFI was found to have the effect of lowering the energy of PSS chain, as the result the HOMO of the PFI:PSS:PEDOT ternary structure was found to be -5.35 eV, lower than the original PSS:PEDOT binary structure. The increasing of the work function from the bottom to the top of the film can therefore be understood as the result of the combining effects of increasing PSS:PEDOT and PFI:PSS ratio in the vertical direction induced by PFI led phase segregation.
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Min Huang, Min Huang, } "Multiscale study of the formation of the PFI:PSS:PEDOT super structure and its HOMO-LUMO energies", Proc. SPIE 10363, Organic, Hybrid, and Perovskite Photovoltaics XVIII, 103632Q (25 August 2017); doi: 10.1117/12.2273777; https://doi.org/10.1117/12.2273777


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