Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 11, Pages 3116-3123Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01112
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Funding
- European Research Council (ERC) under the European Union [682539/SOFTCHARGE]
- EPSRC [EP/M001946/1, EP/L000202]
- EPSRC [EP/L000202/1] Funding Source: UKRI
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The mechanism of charge transport (CT) in a 1D atomistic model of an organic semiconductor is investigated using surface hopping nonadiabatic molecular dynamics. The simulations benefit from a newly implemented state tracking algorithm that accounts for trivial surface crossings and from a projection algorithm that removes decoherence correction-induced artificial long-range charge transfer. The CT mechanism changes from slow hopping of a fully localized charge to fast diffusion of a polaron delocalized over several molecules as electronic coupling between the molecules exceeds the critical threshold V >= lambda/2 (A is the reorganization energy). With increasing temperature, the polaron becomes more localized and the mobility exhibits a band-like power law decay due to increased site energy and electronic coupling fluctuations (local and nonlocal electron-phonon coupling). Thus, reducing both types of electron phonon coupling while retaining high mean electronic couplings should be part of the strategy toward discovery of new organics with high room-temperature mobilities.
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