Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study
Excitons in the molecular aggregates of chromophores are key participants in important processes such as photosynthesis or the functioning of organic photovoltaic devices. Therefore, the exploration of exciton dynamics is crucial. Here we report on exciton localization during excited-state dynamics...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2018-10, Vol.2 (4), p.25995-267 |
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| creator | Titov, Evgenii Humeniuk, Alexander Mitri, Roland |
| description | Excitons in the molecular aggregates of chromophores are key participants in important processes such as photosynthesis or the functioning of organic photovoltaic devices. Therefore, the exploration of exciton dynamics is crucial. Here we report on exciton localization during excited-state dynamics of the recently synthesized tetracene trimer [Liu
et al., Org. Lett.
, 2017,
19
, 580]. We employ the surface hopping approach to nonadiabatic molecular dynamics in conjunction with the long-range corrected time-dependent density functional tight binding (LC-TDDFTB) method [Humeniuk and Mitri ,
Comput. Phys. Commun.
, 2017,
221
, 174]. Utilizing a set of descriptors based on the transition density matrix, we perform comprehensive analysis of exciton dynamics. The obtained results reveal an ultrafast exciton localization to a single tetracene unit of the trimer during excited-state dynamics, along with exciton transfer between units.
Ultrafast exciton localization in a tetracene trimer is revealed with long-range corrected DFTB surface hopping simulations. |
| doi_str_mv | 10.1039/c8cp05240a |
| format | Article |
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et al., Org. Lett.
, 2017,
19
, 580]. We employ the surface hopping approach to nonadiabatic molecular dynamics in conjunction with the long-range corrected time-dependent density functional tight binding (LC-TDDFTB) method [Humeniuk and Mitri ,
Comput. Phys. Commun.
, 2017,
221
, 174]. Utilizing a set of descriptors based on the transition density matrix, we perform comprehensive analysis of exciton dynamics. The obtained results reveal an ultrafast exciton localization to a single tetracene unit of the trimer during excited-state dynamics, along with exciton transfer between units.
Ultrafast exciton localization in a tetracene trimer is revealed with long-range corrected DFTB surface hopping simulations.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c8cp05240a</identifier><identifier>PMID: 30298878</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Chromophores ; Density ; Excitons ; Localization ; Molecular dynamics ; Photosynthesis ; Photovoltaic cells ; Solar cells ; Time dependence ; Trimers</subject><ispartof>Physical chemistry chemical physics : PCCP, 2018-10, Vol.2 (4), p.25995-267</ispartof><rights>Copyright Royal Society of Chemistry 2018</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c517t-1dad7716dc7961d12d391ba0e3695c56432787e61dd0588e7625d618fab31fc63</citedby><cites>FETCH-LOGICAL-c517t-1dad7716dc7961d12d391ba0e3695c56432787e61dd0588e7625d618fab31fc63</cites><orcidid>0000-0002-1732-1826 ; 0000-0002-4941-0436</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/30298878$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Titov, Evgenii</creatorcontrib><creatorcontrib>Humeniuk, Alexander</creatorcontrib><creatorcontrib>Mitri, Roland</creatorcontrib><title>Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Excitons in the molecular aggregates of chromophores are key participants in important processes such as photosynthesis or the functioning of organic photovoltaic devices. Therefore, the exploration of exciton dynamics is crucial. Here we report on exciton localization during excited-state dynamics of the recently synthesized tetracene trimer [Liu
et al., Org. Lett.
, 2017,
19
, 580]. We employ the surface hopping approach to nonadiabatic molecular dynamics in conjunction with the long-range corrected time-dependent density functional tight binding (LC-TDDFTB) method [Humeniuk and Mitri ,
Comput. Phys. Commun.
, 2017,
221
, 174]. Utilizing a set of descriptors based on the transition density matrix, we perform comprehensive analysis of exciton dynamics. The obtained results reveal an ultrafast exciton localization to a single tetracene unit of the trimer during excited-state dynamics, along with exciton transfer between units.
Ultrafast exciton localization in a tetracene trimer is revealed with long-range corrected DFTB surface hopping simulations.</description><subject>Chromophores</subject><subject>Density</subject><subject>Excitons</subject><subject>Localization</subject><subject>Molecular dynamics</subject><subject>Photosynthesis</subject><subject>Photovoltaic cells</subject><subject>Solar cells</subject><subject>Time dependence</subject><subject>Trimers</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNpdkc1LxDAUxIMofl-8KwEvIlTzkjZJvWl1VVjQw3ou2STVSretSQquf71Zd13BU5KZH8N7E4SOgFwAYfmllronGU2J2kC7kHKW5ESmm-u74Dtoz_t3QghkwLbRDiM0l1LIXfR696nr0LW46bRq6i8V6vioW2wXujWJDypYbOatmtXa467CCgcbnNK2tTi4embdVdT84Kqo4beu7-v2FY-LZHJ7O5rcYB8GMz9AW5VqvD1cnfvoZXQ3KR6S8dP9Y3E9TnQGIiRglBECuNEi52CAGpbDVBHLeJ7pjKeMCilstAzJpLSC08xwkJWaMqg0Z_vobJnbu-5jsD6Us9pr2zSqtd3gSwogYmSa0Yie_kPfu8G1cbpIUSKAAltQ50tKu857Z6uyjzsrNy-BlIv6y0IWzz_1X0f4ZBU5TGfWrNHfviNwvASc12v37__YNy1SiBs</recordid><startdate>20181017</startdate><enddate>20181017</enddate><creator>Titov, Evgenii</creator><creator>Humeniuk, Alexander</creator><creator>Mitri, Roland</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-1732-1826</orcidid><orcidid>https://orcid.org/0000-0002-4941-0436</orcidid></search><sort><creationdate>20181017</creationdate><title>Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study</title><author>Titov, Evgenii ; Humeniuk, Alexander ; Mitri, Roland</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c517t-1dad7716dc7961d12d391ba0e3695c56432787e61dd0588e7625d618fab31fc63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Chromophores</topic><topic>Density</topic><topic>Excitons</topic><topic>Localization</topic><topic>Molecular dynamics</topic><topic>Photosynthesis</topic><topic>Photovoltaic cells</topic><topic>Solar cells</topic><topic>Time dependence</topic><topic>Trimers</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Titov, Evgenii</creatorcontrib><creatorcontrib>Humeniuk, Alexander</creatorcontrib><creatorcontrib>Mitri, Roland</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Titov, Evgenii</au><au>Humeniuk, Alexander</au><au>Mitri, Roland</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2018-10-17</date><risdate>2018</risdate><volume>2</volume><issue>4</issue><spage>25995</spage><epage>267</epage><pages>25995-267</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Excitons in the molecular aggregates of chromophores are key participants in important processes such as photosynthesis or the functioning of organic photovoltaic devices. Therefore, the exploration of exciton dynamics is crucial. Here we report on exciton localization during excited-state dynamics of the recently synthesized tetracene trimer [Liu
et al., Org. Lett.
, 2017,
19
, 580]. We employ the surface hopping approach to nonadiabatic molecular dynamics in conjunction with the long-range corrected time-dependent density functional tight binding (LC-TDDFTB) method [Humeniuk and Mitri ,
Comput. Phys. Commun.
, 2017,
221
, 174]. Utilizing a set of descriptors based on the transition density matrix, we perform comprehensive analysis of exciton dynamics. The obtained results reveal an ultrafast exciton localization to a single tetracene unit of the trimer during excited-state dynamics, along with exciton transfer between units.
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| fulltext | fulltext |
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| ispartof | Physical chemistry chemical physics : PCCP, 2018-10, Vol.2 (4), p.25995-267 |
| issn | 1463-9076 1463-9084 |
| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Chromophores Density Excitons Localization Molecular dynamics Photosynthesis Photovoltaic cells Solar cells Time dependence Trimers |
| title | Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study |
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