Journal article
Predictions of Hole Mobility in Molecular Organic Crystals: Incorporating Thermal Effects
Journal of physical chemistry. C, v 113(16), pp 6821-6831
23 Apr 2009
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
A reliable, cost-efficient method to compute hole mobility, mu, in organic molecular solids would contribute to the development of organic electronic devices by offering a method to rapidly screen a wide variety of materials for desirable transport properties. An existing protocol due to Deng and Goddard(1) [J. Phys. Chem. B 2004, 108, 8614-8621] utilizes Marcus-Hush theory to calculate hole mobility. We have extended the method to account for thermal effects in a way that allows for anisotropy in the interaction, potential between molecular monomers. This is accomplished by applying Boltzmann statistics to a discrete representation of the interaction potential to approximate the monomer distribution function. We further show how to improve efficiency by employing a hybrid of DFT and AM1 electronic structure data. DFT is used to obtain information about the molecular monomer and AM1 methodology is used for calculations of dimer-based properties. The hybrid method is very efficient and the calculated values of hole mobility fall within the observed range of experimental values.
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Details
- Title
- Predictions of Hole Mobility in Molecular Organic Crystals: Incorporating Thermal Effects
- Creators
- Matthew Rossi - Drexel UniversityKarl Sohlberg - Drexel University
- Publication Details
- Journal of physical chemistry. C, v 113(16), pp 6821-6831
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 11
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Biochemistry and Molecular Biology; Chemistry
- Web of Science ID
- WOS:000265383300067
- Scopus ID
- 2-s2.0-67149095149
- Other Identifier
- 991019168484204721
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InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology