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Optics and Transport in Conjugated Polymer Crystals: Interchain Interaction Effects

  • Giovanni Bussi
  • Andrea Ferretti
  • Alice Ruini
  • Marilia J. Caldas
  • Elisa Molinari
Chapter
Part of the Advances in Solid State Physics book series (ASSP, volume 43)

Abstract

We investigate the fundamental properties of conjugated-polymer semiconductors from the novel viewpoint of solid-state {ab initio} approaches, that are appropriate for extended and crystalline systems. The impact of interchain interactions on optics and transport of these materials is analyzed by developing computational schemes for transfer integrals and exciton states. We focus on a prototype polymer of great interest for optoelectronics, poly-para-phenylenevinylene (PPV), and compare different solid-state packings, where the character of interactions ranges from quasi-one-dimensional to quasi-three-dimensional. Interchain coupling is found to control light emission and charge conduction, and can thus be used as a tunable parameter for the design of devices based on organic materials.

Keywords

Local Density Approximation Single Chain Charge Transfer State Polymer Crystal Interchain Interaction 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Authors and Affiliations

  • Giovanni Bussi
    • 1
  • Andrea Ferretti
    • 1
  • Alice Ruini
    • 1
  • Marilia J. Caldas
    • 2
  • Elisa Molinari
    • 1
  1. 1.INFM National Research Center on nanoStructures and bioSystems at Surfaces S3Germany
  2. 2.Instituto de FísicaUniversidade de São PauloSão PauloBrazil

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