Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
Abstract
Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport in optoelectronic materials. Here, excited state dynamics simulations reveal a ubiquitous pattern in the evolution of photoexcitations for a broad range of molecular systems. Symmetries of the wavefunctions define a specific form of the non-adiabatic coupling that drives quantum transitions between excited states, leading to a collective asymmetric vibrational excitation coupled to the electronic system. This promotes periodic oscillatory evolution of the wavefunctions, preserving specific phase and amplitude relations across the ensemble of trajectories. The simple model proposed here explains the appearance of coherent exciton-vibrational dynamics due to non-adiabatic transitions, which is universal across multiple molecular systems. The observed relationships between electronic wavefunctions and the resulting functionalities allows us to understand, and potentially manipulate, excited state dynamics and energy transfer in molecular materials.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- National Univ. of Quilmes, Bernal (Argentina)
- National Univ. of Colombia, Bogotá (Colombia). Dept. of Chemistry
- Univ. of Florida, Gainesville, FL (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA); LANL Laboratory Directed Research and Development (LDRD) Program; National Scientific and Technical Research Council (CONICET) (Argentina); National Univ. of Quilmes (UNQ) (Argentina); National Agency of Scientific and Technological Promotion (ANPCyT) (Argentina)
- OSTI Identifier:
- 1457307
- Report Number(s):
- LA-UR-17-30143
Journal ID: ISSN 2041-1723
- Grant/Contract Number:
- AC52-06NA25396; PICT- 2014–2662
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Volume: 9; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Inorganic and Physical Chemistry
Citation Formats
Nelson, Tammie R., Ondarse-Alvarez, Dianelys, Oldani, Nicolas, Rodriguez-Hernandez, Beatriz, Alfonso-Hernandez, Laura, Galindo, Johan F., Kleiman, Valeria D., Fernandez-Alberti, Sebastian, Roitberg, Adrian E., and Tretiak, Sergei. Coherent exciton-vibrational dynamics and energy transfer in conjugated organics. United States: N. p., 2018.
Web. doi:10.1038/s41467-018-04694-8.
Nelson, Tammie R., Ondarse-Alvarez, Dianelys, Oldani, Nicolas, Rodriguez-Hernandez, Beatriz, Alfonso-Hernandez, Laura, Galindo, Johan F., Kleiman, Valeria D., Fernandez-Alberti, Sebastian, Roitberg, Adrian E., & Tretiak, Sergei. Coherent exciton-vibrational dynamics and energy transfer in conjugated organics. United States. https://doi.org/10.1038/s41467-018-04694-8
Nelson, Tammie R., Ondarse-Alvarez, Dianelys, Oldani, Nicolas, Rodriguez-Hernandez, Beatriz, Alfonso-Hernandez, Laura, Galindo, Johan F., Kleiman, Valeria D., Fernandez-Alberti, Sebastian, Roitberg, Adrian E., and Tretiak, Sergei. 2018.
"Coherent exciton-vibrational dynamics and energy transfer in conjugated organics". United States. https://doi.org/10.1038/s41467-018-04694-8. https://www.osti.gov/servlets/purl/1457307.
@article{osti_1457307,
title = {Coherent exciton-vibrational dynamics and energy transfer in conjugated organics},
author = {Nelson, Tammie R. and Ondarse-Alvarez, Dianelys and Oldani, Nicolas and Rodriguez-Hernandez, Beatriz and Alfonso-Hernandez, Laura and Galindo, Johan F. and Kleiman, Valeria D. and Fernandez-Alberti, Sebastian and Roitberg, Adrian E. and Tretiak, Sergei},
abstractNote = {Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport in optoelectronic materials. Here, excited state dynamics simulations reveal a ubiquitous pattern in the evolution of photoexcitations for a broad range of molecular systems. Symmetries of the wavefunctions define a specific form of the non-adiabatic coupling that drives quantum transitions between excited states, leading to a collective asymmetric vibrational excitation coupled to the electronic system. This promotes periodic oscillatory evolution of the wavefunctions, preserving specific phase and amplitude relations across the ensemble of trajectories. The simple model proposed here explains the appearance of coherent exciton-vibrational dynamics due to non-adiabatic transitions, which is universal across multiple molecular systems. The observed relationships between electronic wavefunctions and the resulting functionalities allows us to understand, and potentially manipulate, excited state dynamics and energy transfer in molecular materials.},
doi = {10.1038/s41467-018-04694-8},
url = {https://www.osti.gov/biblio/1457307},
journal = {Nature Communications},
issn = {2041-1723},
number = ,
volume = 9,
place = {United States},
year = {Wed Jun 13 00:00:00 EDT 2018},
month = {Wed Jun 13 00:00:00 EDT 2018}
}
Web of Science
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