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

Jonathan Rivnay, Rodrigo Noriega, John E. Northrup, R. Joseph Kline, Michael F. Toney, Alberto Salleo

Research output: Contribution to journalArticlepeer-review

148 Scopus citations

Abstract

We quantify the degree of paracrystalline disorder in the π-π stacking direction of crystallites of a high performing semicrystalline semiconducting polymer with advanced x-ray line-shape analysis. Using density functional theory calculations to provide input to a simple tight-binding model, 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. © 2011 American Physical Society.
Original languageEnglish (US)
JournalPhysical Review B
Volume83
Issue number12
DOIs
StatePublished - Mar 16 2011
Externally publishedYes

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