Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory

Details Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory

2011-11-09

arxiv.org/abs/1111.2148v2

Physics

Condensed Matter

Materials Science

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Scientific paper

Today's widespread use of silicon-based electronics is the result of decades of systematic investigations, where a panoply of experimental techniques and accurate comparisons with theoretical models have enabled a successful understanding of the microscopic mechanisms at work. In contrast, it remains a challenge to properly describe the most basic electronic properties of organic semiconductors - key materials for future applications ranging from flexible electronics to photovoltaics. In particular, recent photoemission experiments evidenced that even the best band structure theories based on a many-body treatment of electronic interactions cannot reproduce the experimental data. By comparing photoemission spectroscopy with a non-perturbative dynamical mean field theory extension to many-body ab initio calculations, it is unambiguously shown in the prominent case of pentacene crystals that an excellent agreement with experiment for the bandwidth, dispersion and lifetime of the hole carrier bands can be achieved provided that one properly accounts for the coupling to molecular vibrational modes and the presence of disorder.

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