A density functional theory study of n-doped 3,4-ethylenedioxythiophene oligomers

This work reports a theoretical investigation about the n-doping of π-conjugated oligomers constituted by a reduced number of 3,4-ethylenedioxythiophene units. DFT calculations were performed on: (i) neutral and charged ionized oligomers up to trimer and (ii) charge-transfer complexes of Li with neutral oligomers up to dimer. The influence of the doping on the geometry and on the electronic structure is discussed. Furthermore, the results provided by two strategies used to simulate the n-doping are compared.