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

*Corresponding author for this work

Research output: Contribution to journalArticle

136 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.

Original languageEnglish (US)
Article number121306
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number12
DOIs
StatePublished - Mar 16 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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