Structural origin of gap states in semicrystalline polymers and the implications for charge transport

We quantify the degree of disorder in the π-π stacking direction of crystallites of a high performing semicrystalline semiconducting polymer with advanced X-ray lineshape analysis. Using first principles calculations, we obtain the density of states of a system of π-π stacked polymer chains with increasing amounts of paracrystalline disorder. We find that for an aligned film of PBTTT the paracrystalline disorder is 7.3%. This type of disorder induces a tail of trap states with a breadth of ~100 meV as determined through calculation. This finding agrees with previous device modeling and provides physical justification for the mobility edge model.

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