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dc.contributor.author
Oldani, Andres Nicolas  
dc.contributor.author
Tetriak, Sergei  
dc.contributor.author
Bazan, Guillermo  
dc.contributor.author
Fernández Alberti, Sebastián  
dc.date.available
2018-01-12T16:19:14Z  
dc.date.issued
2014-01  
dc.identifier.citation
Oldani, Andres Nicolas; Tetriak, Sergei; Bazan, Guillermo; Fernández Alberti, Sebastián; Modeling of Internal Conversion in photoexcited conjugated molecular donor used in organic photovoltaics; Royal Society of Chemistry; Energy & Environmental Science; 7; 3; 1-2014; 1175-1184  
dc.identifier.issn
1754-5692  
dc.identifier.uri
http://hdl.handle.net/11336/33074  
dc.description.abstract
Using the Non-Adiabatic Excited States Molecular Dynamics (NA-ESMD) approach, we investigate the ultrafast electronic relaxation in a recently synthesized small molecule donor, p-DTS(PTTh2)2, which belongs to the dithienosilole-pyridylthiadiazole family of chromophores. In combination with the PC70BM acceptor, p-DTS(PTTh2)2 can be used to fabricate high efficiency bulk heterojunction organic solar cells. After photoexcitation to its broad high-energy peak in the 3–4 eV range, associated with multiple excited states, p-DTS(PTTh2)2 undergoes efficient ultrafast internal conversion to its lowest excited state. During this process, about 1–2 eV electronic energy transfers to the vibrational degrees of freedom leading to rapid heating of the molecule. Nevertheless, our simulations do not detect possible bond-breaking or decomposition of the system. This suggests minimal intra-molecular photodamage after photoexcitation to high-energy states in the 3–4 eV region. Calculated radiationless deactivation mainly consists of a sequential mechanism that involves electronic transitions between the current transient state and the corresponding state directly below in energy. Changes in the density of states along the relaxation process lead to pronounced variations and time-dependence of the accumulated populations of the different intermediate electronic excited states. Visualization of the electronic transition density during internal conversion reveals spatial intramolecular delocalization of electronic excitation from the thiophene moieties to the entire chromophore. Finally, our analysis of non-adiabatic coupling vectors suggests characteristic vibrational degrees of freedom coupled to the electronic system during various stages of non-radiative relaxation.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Royal Society of Chemistry  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Excited States  
dc.subject
Internal Conversion  
dc.subject
Nonadiabatic Dynamics  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Modeling of Internal Conversion in photoexcited conjugated molecular donor used in organic photovoltaics  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-01-08T19:46:12Z  
dc.journal.volume
7  
dc.journal.number
3  
dc.journal.pagination
1175-1184  
dc.journal.pais
Reino Unido  
dc.journal.ciudad
Cambridge  
dc.description.fil
Fil: Oldani, Andres Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina  
dc.description.fil
Fil: Tetriak, Sergei. Los Alamos National Laboratory. Center for Nonlinear Studies; Estados Unidos. Los Alamos National Laboratory. Center for Integrated Nanotechnologies; Estados Unidos  
dc.description.fil
Fil: Bazan, Guillermo. University of California; Estados Unidos  
dc.description.fil
Fil: Fernández Alberti, Sebastián. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.journal.title
Energy & Environmental Science  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2014/ee/c3ee43170c#!divAbstract  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/C3EE43170C