Anisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene-TCNQ Donor-Acceptor Interface

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dc.contributor.authorChakravarty, Chandrima
dc.contributor.authorSaller, Maximilian A. C.
dc.contributor.authorAksu, Huseyin
dc.contributor.authorDunietz, Barry D.
dc.date.accessioned2025-01-27T20:49:32Z
dc.date.available2025-01-27T20:49:32Z
dc.date.issued2024
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractA density functional theory framework is developed to study electronic excited states affected by an anisotropic dielectric environment. In particular, an anisotropic dielectric screened range-separated hybrid (SRSH[r]) functional is defined and combined with an anisotropic polarizable continuum model (PCM) implemented through a generalized Poisson equation solver. We develop the SRSH-PCM(r) approach and use it to quantify the effect of anisotropy on an excited charge transfer (CT) state energy. In particular, the dielectric interface effect on the CT state within a donor-acceptor molecular complex of antrancene and tetracyanoquinodimethane is studied. The donor-acceptor complex and the dielectric interface are used to represent the interface between thin films consisting of these materials. We report the effect of such a dielectric interface on the energy of a CT and follow its dependence on the donor-acceptor distance. We also benchmark the anisotropy-affected energy by comparing to homogeneous dielectric calculated energies. Due to the planar interface, the anisotropic energies are expected to to match with those obtained based on isotropic calculations of the larger dielectric constant at large enough distances. The approach is applicable, in general, to more complicated dielectric constant distributions as expected to be found in actual interfaces of such thin films or in other systems, for example, for CT processes within photosystems.
dc.description.sponsorshipBasic Energy Sciences [DE-SC0025404]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [123Z591, TUBITAK 1001]; Scientific and Technological Research Council of Turkiye (TUBITAK)
dc.description.sponsorshipB.D.D. acknowledges support from the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Number DE-SC0025404. H.A. is grateful for support from Scientific and Technological Research Council of Turkiye (TUBITAK) under Grant Number 123Z591(TUBITAK 1001). We are thankful to the Ohio supercomputer and the Kent State University College of Arts and Sciences for computing facilities and making the resources available to complete the reported research. We are thankful to Dr. Yihan Shao and Dr. John Herbert for useful discussions and advice at the early stages of the research design. The data that supports the findings of this study are available within the article.
dc.identifier.doi10.1021/acs.jctc.4c00813
dc.identifier.endpage10758
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.issue24
dc.identifier.pmid39621423
dc.identifier.scopus2-s2.0-85210916175
dc.identifier.scopusqualityQ1
dc.identifier.startpage10751
dc.identifier.urihttps://doi.org/10.1021/acs.jctc.4c00813
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25209
dc.identifier.volume20
dc.identifier.wosWOS:001368382100001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Chemical Theory and Computation
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectOrganic Molecular-Crystals
dc.subjectAb-Initio
dc.subjectEnergies
dc.subjectChallenges
dc.subjectPhase
dc.titleAnisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene-TCNQ Donor-Acceptor Interface
dc.typeArticle

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