期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 21, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3147009
关键词
amorphous semiconductors; density functional theory; dielectric function; liquid theory; organic semiconductors; polymer solutions; semiconductor thin films; vibronic states
资金
- DFG
- EPSRC
- DAAD
- CENAMOST [VVCE-0049-07]
- [APVV-0290-06]
- [VEGA1/0689/09]
In order to investigate the optical properties of rubrene we study the vibronic progression of the first absorption band (lowest pi ->pi(*) transition). We analyze the dielectric function epsilon(2) of rubrene in solution and thin films using the displaced harmonic oscillator model and derive all relevant parameters of the vibronic progression. The findings are supplemented by density functional calculations using B3LYP hybrid functionals. Our theoretical results for the molecule in two different conformations, i.e., with a twisted or planar tetracene backbone, are in very good agreement with the experimental data obtained for rubrene in solution and thin films. Moreover, a simulation based on the monomer spectrum and the calculated transition energies of the two conformations indicates that the thin film spectrum of rubrene is dominated by the twisted isomer.
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