Light Doping Effect on System Energy in Conjugated Polymers
Based on a tight binding model, we investigate impurity effect upon the stability of neutral and negatively or positively charged 1D conjugated polymer chains. Impurities are introduced by an attractive or a repulsive potential located at the lattice sites. The offsets of system energy due to light doping are calculated within adiabatic approximation. We show that doping position has significant impact upon system stability. A general picture of impurity distribution along the stretch direction of the polymer chain is obtained for both attractive and repulsive impurity potentials in neutral as well as in charged conjugated polymers. A polymer chain can generally be divided into edge, center and transition regions in terms of impurity distribution. It is found the static impurity distribution within a polymer is dominated by the strength and the sign of the impurity potential as well as whether the polymer chain is neutral or charged. Impurity distribution within the edge and the transition region is characterized by cluster and that within the center region by separation.
Y. Wang et al., "Light Doping Effect on System Energy in Conjugated Polymers", Advanced Materials Research, Vol. 590, pp. 79-86, 2012