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High Pressure Studies of Polyaromatic Molecilar Crystals: Optical and Electronic Properties from first Principles

Published online by Cambridge University Press:  21 March 2011

Kerstom Weinmeier ,
Peter Puschning ,
Claudia Ambrosch-Drax ,
Georg Heimel ,
Egbert Zojer  and
Roland Resel
Kerstom Weinmeier
Affiliation:
Inst. for Theoretical Physics, University of Graz, A-8010 Graz, Austria
Peter Puschning
Affiliation:
Inst. for Theoretical Physics, University of Graz, A-8010 Graz, Austria
Claudia Ambrosch-Drax
Affiliation:
Inst. for Theoretical Physics, University of Graz, A-8010 Graz, Austria
Georg Heimel
Affiliation:
Inst. for Solid State Physics. Graz University of Technology, A-8010 Graz, Austria
Egbert Zojer
Affiliation:
Inst. for Solid State Physics. Graz University of Technology, A-8010 Graz, Austria
Roland Resel
Affiliation:
Inst. for Solid State Physics. Graz University of Technology, A-8010 Graz, Austria
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Extract

Molecular crystals based on conjugated aromatic molecules have attracted a lot of interest, since their combined electrical and optical properties enable them many technical applicatins. The optical features and the anisotropic electron mobility strongly depend on the crystalline structure of such materials, which itself is determined by the inter-and intramolecular interactions. We investigate those interactions by performing full potential linearized augmented plane wave (FP-LAPW) band structure calculcations accompanied by X-ray [powder diffraction experiments imder hydrpstatoc [ressure up to 50 κbar. In this work we focus on the compounds anthracene and para-terphenyl and report their internal geometry, electronic structure and optical spectra as a functionof pressure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 665: Symposium C – Electronic, Optical and Optoelectronic Polymers and Oligomers , 2001 , C8.20
Copyright
Copyright © Materials Research Society 2001

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References

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