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Self-assembling Morphologies Obtained from Helical Polycarbodiimide Copolymers and Their Triazole Derivatives

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Electronic structure of self-assembled amorphous polyfluorenes.

Svetlana Kilina¹, Enrique R Batista, Ping Yang

¹Theoretical Division, Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

|February 12, 2009

Summary

This summary is machine-generated.

Conformational disorder and intermolecular interactions significantly impact polyfluorene electronic structure. Planar configurations, enabled by disorder, reduce the energy gap and create localized electronic states, especially near the conduction band edge.

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Area of Science:

Materials Science
Computational Chemistry
Polymer Physics

Background:

Polyfluorenes are widely used in organic electronics.
Their electronic properties are sensitive to molecular structure and aggregation.
Understanding amorphous structures is crucial for device performance.

Purpose of the Study:

To investigate how conformational disorder and intermolecular interactions affect polyfluorene electronic structure.
To correlate molecular geometry and packing with electronic properties.
To explain experimental observations in fluorene-based materials.

Main Methods:

Classical molecular dynamics simulations for geometry and packing.
First-principles density functional theory for electronic structure.
Analysis of orbital localization and participation ratios.

Main Results:

Intermolecular disorder promotes planar fluorene configurations, unlike isolated molecules.
Planar configurations lead to a significant decrease in the HOMO-LUMO gap.
Electronic states, particularly unoccupied levels, show strong localization due to disorder and interactions.

Conclusions:

Molecular disorder and intermolecular effects are key determinants of polyfluorene electronic properties.
Planarization induced by disorder explains observed crystalline morphologies.
Trap states are more likely to form near the conduction band edge due to stronger dependence of unoccupied levels on disorder.