title: Molecular Dynamics Study of Morphology of Doped PEDOT: From Solution to Dry Phase.
abstract: Morphology of the conducting polymer PEDOT:TOS (poly(3,4-ethylenedioxythiophene) doped with molecular tosylate) and its crystallization in aqueous solution were studied using atomistic molecular dynamics simulations. It was found that (a) PEDOT comprises crystallite aggregates consisting of 3-6 π-π stacked chains. The crystallites are linked by interpenetrating π-π stacked chains such that percolative paths in the structure are formed. (b) The size of the crystallites depends on the water content, but the π-π stacking distance is practically independent of the chain length, charge concentration and water content.
authors.affiliation: Laboratory of Organic Electronics, ITN, Linköping University , 60174 Norrköping, Sweden.
authors.forename: Juan Felipe
authors.initials: JF
authors.lastname: Franco-Gonzalez
authors.affiliation: Laboratory of Organic Electronics, ITN, Linköping University , 60174 Norrköping, Sweden.
authors.forename: Igor V
authors.identifier: 0000-0002-6078-3006
authors.initials: IV
authors.lastname: Zozoulenko