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Parameter-Free Multiscale Simulation Realising Quantitative Prediction of Hole and Electron Mobilities in Organic Amorphous System with Multiple Frontier Orbitals
In amorphous organic semiconducting systems, hole and electron transfer has been considered to occur based on the overlap of highest occupied molecular orbitals (HOMOs) and that of lowest unoccupied molecular orbitals (LUMOs) between two adjacent molecules, respectively. Other molecular orbitals (MO...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6128853/ https://www.ncbi.nlm.nih.gov/pubmed/30194375 http://dx.doi.org/10.1038/s41598-018-31722-w |