Abstract
We present a treatment of charge dynamics in amorphous molecular semiconductors that accounts for the coupling of charges to all intramolecular phonon modes in a fully quantum mechanical way. Based on ab initio calculations, we derive charge transfer rates that improve on the widely used semiclassical Marcus rate and obtain benchmark results for the mobility and energetic relaxation of electrons and holes in three semiconductors commonly applied in organic light-emitting diodes. Surprisingly, we find very similar results when using the simple Miller-Abrahams rate. We conclude that extracting the disorder strength from temperature-dependent charge transport studies is very possible but extracting the reorganization energy is not.
Original language | English |
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Article number | 075203 |
Number of pages | 10 |
Journal | Physical Review B |
Volume | 97 |
Issue number | 7 |
DOIs | |
Publication status | Published - 12 Feb 2018 |
Funding
This research is part of the Horizon-2020 EU projects EXTMOS (Project No. 646176) and MOSTOPHOS (Project No. 646259) and of the Dutch-German project MODEOLED, supported on the Dutch side by the applied science division of NWO and the Technology Program of the Dutch Ministry of Economic Affairs (Project No. 12200) and on the German side by the “Deutsche Forschungsgemeinschaft” (Project No. WE1863/22-1). APPENDIX A: