Theoretical calculations of the electroabsorption spectra of perylenetetracarboxylic dianhydride
作者： Grzegorz Mazur , Piotr Petelenz , Michał Slawik
DOI: 10.1063/1.1530201
关键词: Optoelectronics 、 Perylenetetracarboxylic dianhydride 、 Exciton 、 Absorption (electromagnetic radiation) 、 Spectral line 、 Molecular physics 、 Chemistry 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: A three-dimensional analog of the Merrifield model is proposed to study excitons in solid perylenetetracarboxylic dianhydride (PTCDA). Its relevant parameters are estimated by independent calculations, and finally determined fitting experimental absorption electroabsorption spectra PTCDA films; optimum values obtained from fit correspond well with calculated values. The results justify description within a one-dimensional model, as literature. generally good agreement ones, exception directional properties signal. possible reason for this discrepancy suggested. Generally, highlight prominent role charge-transfer spectrum showing features that difficult explain without invoking these states.
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