Molecular Origin of the Temperature‐Dependent Energy Migration in a Rigid‐Rod Ladder‐Phenylene Molecular Host
Source abstract
Abstract
Excitation diffusion is studied in a molecular host doped with a luminescent guest. An atomistic model based on the coupling of the electronic excitations to low-frequency intramolecular vibrations reproduces remarkably well the measured temperature-dependent host-to-guest energy transfer efficiency (see Figure).
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OpenAlex topics: Organic Electronics and Photovoltaics · Perovskite Materials and Applications · Conducting polymers and applications
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References (25)
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15. We note that for the sake of simplicity the optical absorption spectrum of the RS9 molecule is approximated by the spectrum calculated for 5LOPP red‐shifted by 0.56 eV (the value derived from the experimental spectra).
16. V. May O. Kühn Charge and Energy Transfer Dynamics in Molecular Systems Wiley‐VCH Weinheim Germany1999.
17. In the PME simulations the following radiative lifetimes have been used: 1.1 ns (5LOPP) and 5.1 ns (RS9); typical values for the electronic couplings (for two donor molecules at a separation of 3.7 nm) are: V ≈ 14 cm–1(cofacial configuration) andV ≈ 38 cm–1(head‐to‐tail configuration); and typical values for the transfer rates at room temperature (300 K) for a distance of 3.7 nm and without disorder are:k ≈ 20 ns–1(cofacial configuration) andk ≈ 153 ns–1(head‐to‐tail configuration). Note however that these values can vary significantly with static disorder.
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19. To account for the side chains in the calculations the mass of all hydrogen atoms on the bridging groups has been artificially increased from 1 to 75 amu i.e. the approximate size of the long alkyl and aryl groups. We stress that a similar picture is obtained when actually neglecting the side chains. Increasing the effective masses of the H atoms on the bridging groups leads to reduced vibrational frequencies for the soft modes and PL spectral linewidths in better agreement with experiment.
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23. For the hypothetical case of zero disorder the overall temperature‐dependent migration dynamics is also affected by the last hopping step to the RS9 molecule and is sensitive to the value of HB.
24. According to numerical simulations the expectation value of the energetic spacing between Gaussian distributions of donor and acceptor site energies amounts to ∼ 1.13 times the standard deviation of the Gaussian function.
25. Note that direct excitation of the RS9 molecule cannot be avoided as its absorption into higher‐lying electronically excited states overlaps with the 5LOPP absorption. However the influence of direct RS9 absorption is small as a result of the low concentration of the acceptor.