Dynamic Disorder Drives Exciton Dynamics in Diketopyrrolopyrrole–Thiophene-Containing Molecular Crystals
نویسندگان
چکیده
There is a growing interest in controllable molecular materials for potential nanophotonic and quantum information applications where excitons move beyond the incoherent transport regime. Thus, ability to identify key parameters that correlate with efficiency of excitation energy highly desirable. In this work, we investigate effects dynamic disorder on exciton crystals several mono- dialkylated 1,4-diketo-3,6-dithiophenylpyrrolo[3-4-c]pyrrole derivatives. These systems exhibit great photovoltaic due their broad optical absorption efficient charge transport. The dynamics are studied using model Hamiltonian, which thermal fluctuations excitonic coupling (nonlocal electron–phonon coupling), as well local exciton–phonon couplings, have been appropriately taken into account. computed reorganization energies most feasible pathway (π–π stacking) UBEQUQ UBEQOK 0.366 0.357 eV, respectively. values comparable magnitude average ⟨J⟩ (≈ 0.1 eV) these two crystals. instance, not large enough form small exciton-polaron. addition, substantial coherences observed time scale less than 100 fs, indicates sufficient overcome dephasing help drive class organic semiconductors. On other hand, diffusion reduces significantly when omitted. plays vital role exciton, control inherent property aggregates will provide valuable tools design development
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ژورنال
عنوان ژورنال: Journal of Physical Chemistry C
سال: 2023
ISSN: ['1932-7455', '1932-7447']
DOI: https://doi.org/10.1021/acs.jpcc.2c07984