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Ke Y, Liu Y, Zhao Y. Visualization of Hot Exciton Energy Relaxation from Coherent to Diffusive Regimes in Conjugated Polymers: A Theoretical Analysis. J Phys Chem Lett. 2015;6(9):1741-7doi: 10.1021/acs.jpclett.5b00490.
Ke, Y., Liu, Y., & Zhao, Y. (2015). Visualization of Hot Exciton Energy Relaxation from Coherent to Diffusive Regimes in Conjugated Polymers: A Theoretical Analysis. The journal of physical chemistry letters, 6(9), 1741-7. https://doi.org/10.1021/acs.jpclett.5b00490
Ke, Yaling, et al. "Visualization of Hot Exciton Energy Relaxation from Coherent to Diffusive Regimes in Conjugated Polymers: A Theoretical Analysis." The journal of physical chemistry letters vol. 6,9 (2015): 1741-7. doi: https://doi.org/10.1021/acs.jpclett.5b00490
Ke Y, Liu Y, Zhao Y. Visualization of Hot Exciton Energy Relaxation from Coherent to Diffusive Regimes in Conjugated Polymers: A Theoretical Analysis. J Phys Chem Lett. 2015 May 07;6(9):1741-7. doi: 10.1021/acs.jpclett.5b00490. Epub 2015 Apr 24. PMID: 26263343.
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J Phys Chem Lett. 2015 May 07;6(9):1741-7. doi: 10.1021/acs.jpclett.5b00490. Epub 2015 Apr 24.

Visualization of Hot Exciton Energy Relaxation from Coherent to Diffusive Regimes in Conjugated Polymers: A Theoretical Analysis.

The journal of physical chemistry letters

Yaling Ke, Yuxiu Liu, Yi Zhao

Affiliations

  1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China.

PMID: 26263343 DOI: 10.1021/acs.jpclett.5b00490

Abstract

The unified coherent-to-diffusive energy relaxation of hot exciton in organic aggregates or polymers, which still remains largely unclear and is also a great challenge theoretically, is investigated from a time-dependent wavepacket diffusive approach. The results demonstrate that in the multiple time scale energy relaxation dynamics, the fast relaxation time essentially corresponds to the dephasing time of excitonic coherence motion, whereas the slow time is related to a hopping migration, and a suggested kinetic model successfully connects these two processes. The dependencies of those times on the initial energy and delocalization of exciton wavepacket as well as exciton-phonon interactions are further analyzed. The proposed method together with quantum chemistry calculations has explained an experimental observation of hot exciton energy relaxation in the low-bandgap copolymer PBDTTPD.

Keywords: PBDTTPD; Quantum Coherence; Time-Dependent Wavepacket Diffusion Method; Ultrafast Energy Relaxation

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