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Modeling disordered morphologies in organic semiconductors.

Tobias Neumann1, Denis Danilov, Christian Lennartz

  • 1Center for Functional Nanostructures, Karlsruhe Institute of Technology, Wolfgang-Gaede-Str. 1a, Karlsruhe, 76131, Germany; Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, Germany.

Journal of Computational Chemistry
|October 12, 2013
PubMed
Summary
This summary is machine-generated.

A new simulation protocol generates molecular film morphologies for organic electronics. Post-deposition relaxation enhances ordering in crystalline systems like buckminsterfullerene, but has minimal impact on amorphous organic materials.

Keywords:
amorphous semiconductorsmetropolis Monte Carlomolecular modelingorganic electronicsorganic light emitting diodessimulated annealing

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Organic thin film devices (organic light-emitting diodes, organic photovoltaics, organic field-effect transistors) require accurate molecular structure modeling.
  • Generating representative morphologies, often amorphous, is crucial for understanding device properties.
  • Simulating the slow timescales of molecular structure formation presents a computational challenge.

Purpose of the Study:

  • To develop a linear-scaling, single molecule deposition protocol for simulating molecular film morphologies.
  • To investigate the impact of post-deposition relaxation on morphology formation in various organic and inorganic systems.
  • To assess the protocol's effectiveness in generating ordered versus disordered structures.

Main Methods:

  • Developed a linear-scaling single molecule deposition protocol simulating vapor deposition.
  • Applied the protocol to diverse systems: argon, buckminsterfullerene, and organic molecules (NPB, Alq3, PCBM).
  • Investigated the effect of post-deposition local relaxation on the simulated morphologies.

Main Results:

  • The protocol successfully generated highly ordered morphologies for argon and buckminsterfullerene when using post-deposition relaxation.
  • Disordered, amorphous morphologies were formed for the investigated organic systems (NPB, Alq3, PCBM).
  • Post-deposition relaxation had a minor effect on the characteristics of amorphous organic morphologies compared to crystalline systems.

Conclusions:

  • The single molecule deposition protocol is effective for simulating molecular film morphologies, particularly for systems prone to ordering.
  • Post-deposition relaxation is a key factor in achieving high structural order in specific materials.
  • The protocol provides a valuable tool for modeling organic thin film device structures and predicting their properties.