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Microscopic calculation of the electroabsorption spectra of polyacene crystals

✍ Scribed by Piotr Petelenz; Michał Slawik

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
309 KB
Volume
6
Category
Article
ISSN
1616-301X

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✦ Synopsis

A two-dimensional analogue of the Merrifield model of the coupling between the Frenkel and charge transfer (CT) excitations of a molecular c-$~f31 is applied for the calculation of the electroabsorption (EA) spectra of polyacene crystals. The approach is essentially nonempirical, with most of the necessary input data estimated either from theoretical calculations or from independent experiments. Good agreement between the calculated and experimental EA spectra lends credence to the model and allows us to draw conclusions concerning the accuracy of band gap estimates based on polarisation energy calculations. The conclusions may be potentially useful for other molecular crystals.

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