Journal article
Prediction of Charge Mobility in Amorphous Organic Materials through the Application of Hopping Theory
Journal of chemical theory and computation, v 7(8), pp 2556-2567
01 Aug 2011
PMID: 26606629
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
The application of hopping theory to predict charge (hole) mobility in amorphous organic molecular materials is studied in detail. Application is made to amorphous cells of N,N'-diphenyl-N,N'-bis-(3-methylphenylene)-1,1'-diphenyl-4, 4'-diamine (TPD), 1,1-bis-(4,4'-diethylaminophenyl)-4,4-diphenyl-1,3,butadinene (DEPB), N4,N4'-di(biphenyl-3-yl)-N4,N4'-diphenylbiphenyl-4,4'-diamine (mBPD), N1,N4-di(naphthalen-1-yl)-N1,N4-diphenylbenzene-1,4-diamine (NNP), and N,N'-bis-[9,9-dimethyl-2-fluorenyl]-N,N'-cliphenyl-9,9-dimethylfluorene-2,7-diamine (pFFA). Detailed analysis of the computation of each of the parameters in the equations for hopping rate is presented, including studies of their convergence with respect to various numerical approximations. Based on these convergence studies, the most robust methodology is then applied to investigate the dependence of mobility on such parameters as the monomer reorganization energy, the monomer-monomer coupling, and the material density. The results give insight into what will be required to improve the accuracy of predictions of mobility in amorphous organic materials, and what factors should be controlled to develop materials with higher (or lower) charge (hole) mobility.
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Details
- Title
- Prediction of Charge Mobility in Amorphous Organic Materials through the Application of Hopping Theory
- Creators
- Choongkeun Lee - Drexel UniversityRobert Waterland - E. I. du Pont de Nemours CompanyKarl Sohlberg - Drexel University
- Publication Details
- Journal of chemical theory and computation, v 7(8), pp 2556-2567
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 12
- Grant note
- E. I. du Pont de Nemours Co., Inc. CHE0449595 / National Science Foundation; National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000293662500025
- Scopus ID
- 2-s2.0-80051636586
- Other Identifier
- 991019168167004721
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- Collaboration types
- Industry collaboration
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical