Ab initio description and visualization of charge transport in durene crystals

Frank Ortmann; Karsten Hannewald; Friedhelm Bechstedt

doi:10.1063/1.3033830

Ab initio description and visualization of charge transport in durene crystals

Frank Ortmann, Karsten Hannewald, Friedhelm Bechstedt

Friedrich Schiller University Jena

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

We study the charge transport through crystalline durene which exhibits large hole mobilities. By means of ab initio calculations, we determine the temperature-dependent polaron bandwidth and the mobility tensor of the charge carriers. The origin of the bandlike mobility curves is discussed, and the strong anisotropy of the mobility is analyzed in detail. We put a special focus on the relationship between crystal packing geometry, molecular wave function overlap, and charge transport properties. The results include a visualization of the transport channels in durene which can be regarded as a prototypical herringbone-stacked crystal.

Original language	English
Article number	222105
Journal	Applied Physics Letters
Volume	93
Issue number	22
DOIs	https://doi.org/10.1063/1.3033830
State	Published - 2008
Externally published	Yes

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title = "Ab initio description and visualization of charge transport in durene crystals",

abstract = "We study the charge transport through crystalline durene which exhibits large hole mobilities. By means of ab initio calculations, we determine the temperature-dependent polaron bandwidth and the mobility tensor of the charge carriers. The origin of the bandlike mobility curves is discussed, and the strong anisotropy of the mobility is analyzed in detail. We put a special focus on the relationship between crystal packing geometry, molecular wave function overlap, and charge transport properties. The results include a visualization of the transport channels in durene which can be regarded as a prototypical herringbone-stacked crystal.",

author = "Frank Ortmann and Karsten Hannewald and Friedhelm Bechstedt",

note = "Funding Information: We would like to thank J. Pflaum for valuable discussions. For their financial support, we would like to thank the Deutsche Forschungsgemeinschaft (Project No. HA2900/3-2,3) and the European Community (Network of Excellence NANOQUANTA Contract No. NMP4-CT-2004-500198). Grants for computer time from the Leibniz-Rechenzentrum M{\"u}nchen are gratefully acknowledged.",

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doi = "10.1063/1.3033830",

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AU - Ortmann, Frank

AU - Hannewald, Karsten

AU - Bechstedt, Friedhelm

N1 - Funding Information: We would like to thank J. Pflaum for valuable discussions. For their financial support, we would like to thank the Deutsche Forschungsgemeinschaft (Project No. HA2900/3-2,3) and the European Community (Network of Excellence NANOQUANTA Contract No. NMP4-CT-2004-500198). Grants for computer time from the Leibniz-Rechenzentrum München are gratefully acknowledged.

PY - 2008

Y1 - 2008

N2 - We study the charge transport through crystalline durene which exhibits large hole mobilities. By means of ab initio calculations, we determine the temperature-dependent polaron bandwidth and the mobility tensor of the charge carriers. The origin of the bandlike mobility curves is discussed, and the strong anisotropy of the mobility is analyzed in detail. We put a special focus on the relationship between crystal packing geometry, molecular wave function overlap, and charge transport properties. The results include a visualization of the transport channels in durene which can be regarded as a prototypical herringbone-stacked crystal.

AB - We study the charge transport through crystalline durene which exhibits large hole mobilities. By means of ab initio calculations, we determine the temperature-dependent polaron bandwidth and the mobility tensor of the charge carriers. The origin of the bandlike mobility curves is discussed, and the strong anisotropy of the mobility is analyzed in detail. We put a special focus on the relationship between crystal packing geometry, molecular wave function overlap, and charge transport properties. The results include a visualization of the transport channels in durene which can be regarded as a prototypical herringbone-stacked crystal.

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SN - 0003-6951

VL - 93

JO - Applied Physics Letters

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ER -

Ab initio description and visualization of charge transport in durene crystals

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