Experimental and theoretical analysis of electropolymerized PMeT thin films
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AbstractIt is reported that the physical analysis of poly(3methylthophene) (PMeT) thin films were doped with BF anions, which were deposited on tin oxidecoated glass and stainless steel substrates using electropolymerization technique. The atomistic and electronic structures were evaluated to understand the main principles for the pure and doped PMeT polymers that give the photonic and conductivity properties for this kind of materials. It is found that galvanostatic method is more suitable for the electropolymerization of PMeT on conducting glass or flexible metal surfaces. The films were characterized using SEM, AFM, XRD, FTIR, Raman, and UVvis absorption techniques. Raman and FTIR spectra of the samples revealed no signal related to the Li or the anion BF dopant, indicating that the optimum dopant concentration was well below the threshold value. Apart from the dopant influence, which is a well understood phenomenon, an attempt has been made to explain the influence of the lithium in the polymer matrix. The Li+ ions incorporated into the PMeT films form highly confined conjugational defects, neither dynamically nor electronically coupled with the host lattice. Using density function theory calculations, we could determine the optimum geometrical configurations of the cis and trans polymers and their corresponding electronic structure modification because of the presence of Li+ atoms controlling the electronic band gaps. 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 30583068, 2005
