| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9793059 | Computational Materials Science | 2005 | 6 Pages |
Abstract
Self-consistent quantum molecular dynamics calculations have been used to provide information on intra-molecular properties of poly(2,5-dimethoxy-para-phenylene vinylene) (DMeOPPV), which are relevant for the modelling and characterization of polymer light-emitting diodes at nanometric length scale. We focus our attention on those properties that have been somewhat neglected in previous literature: the charge distribution associated with positive and negative charge carriers and their intra-molecular mobility when an electric field is applied.
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Authors
Helena M.G. Correia, Marta M.D. Ramos,