Charge carrier mobilities of organic semiconductors: ab initio simulations with mode-specific treatment of molecular vibrations
Abstract The modeling of charge transport in organic semiconductors usually relies on the treatment of molecular vibrations by assuming a certain limiting case for all vibration modes, such as the dynamic limit in polaron theory or the quasi-static limit in transient localization theory. These oppos...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-11-01
|
| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00915-3 |