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First-principles approach to the understanding of π-conjugated organic semiconductors

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Abstract

We show how ab initio calculations based on density functional theory contribute to the understanding of the electronic and optical properties of organic semiconducting materials, which form the active layers in many opto-electronic applications. As a textbook example, we present the electronic structure and the optical properties of the oligo-phenylenes as evolving from their benzene-constituents. Thereby we discuss the dependence on the molecular length and introduce the modifications in the opto-electronic properties due to intermolecular interactions which are inherently present in the bulk phase.

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  • Nabok D, Puschnig P, Ambrosch-Draxl C (to be published)

  • Sony P, Puschnig P, Nabok D, Ambrosch-Draxl C. Phys Rev Lett (accepted)

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  1. Lehrstuhl für Atomistic Modelling and Design of Materials, Department für Materialphysik, Montanuniversität Leoben, Leoben, Austria

    Peter Puschnig & Claudia Ambrosch-Draxl

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  1. Peter Puschnig
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  2. Claudia Ambrosch-Draxl
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Correspondence to Peter Puschnig.

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Corresponding: Peter Puschnig, Lehrstuhl für Atomistic Modelling and Design of Materials, Department für Materialphysik, Montanuniversität Leoben, Leoben, Austria.

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Puschnig, P., Ambrosch-Draxl, C. First-principles approach to the understanding of π-conjugated organic semiconductors. Monatsh Chem 139, 389–399 (2008). https://doi.org/10.1007/s00706-007-0779-y

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