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- Title
QM/MM investigation of the degradation mechanism of the electron-transporting layer.
- Authors
Asada, Toshio; Ohta, Kenichi; Matsushita, Takeshi; Koseki, Shiro
- Abstract
The mechanism of charge transfer among tris(8-hydroxyquinolinate)aluminum (Alq) molecules in the electron-transporting layer (ETL) under amorphous conditions was theoretically investigated using both quantum mechanical/molecular mechanical (QM/MM) calculations and molecular dynamics (MD) simulations. The rate constant of the electron transfer was estimated for the equilibrated structure taken from the QM/MM MD simulations, based on the hopping model and Marcus theory. It was found that the coordination of a (LiF) cluster in ETL drastically lowers the energy of the lowest unoccupied molecular orbital in the Alq molecule. The small rate constant, namely the slow charge mobility, in ETL is believed to be causally related to the low-lying delocalized unoccupied molecular orbital of Alq coordinated by the (LiF) cluster. The results suggest that their interaction has a considerable influence on efficiency and is attributed in part to ETL degradation in organic light-emitting diodes.
- Subjects
ELECTRON transport; QUANTUM theory; MOLECULAR dynamics; CHARGE transfer; PHASE equilibrium; MOLECULAR orbitals; LIGHT emitting diodes; SIMULATION methods &; models
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, Vol 130, Issue 2/3, p439
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-011-1020-y