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Theoretical Study of Dibenzothiophene Based Electron Transport Materials

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Journal: Advances in Materials Physics and Chemistry
ISSN 2162-531X

Volume: 02;
Issue: 04;
Start page: 219;
Date: 2012;
Original page

Keywords: OLED | Electron Transport Molecules | PO15 | Dibenzothiophene | DFT | TD-DFT

ABSTRACT
Density functional methods have been used for the calculation of electronic structures, electronic transitions, vertical electron affinities and intermolecular reorganization energies for tri-aryl substituted dibenzothiophenes. These model compounds were then compared to the predicted values for dibenzo[b,d]thiophen-2-yltriphenylsilane (DBTSI 2) and to dibenzo[b,d]thiophene-2,8-diylbis(diphenylphosphine oxide) (PO15), known electron transport molecules. The results indicate that these model compounds can be used in a blue OLED system.
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