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A theoretical investigation of the effect of fluorination and bromination on the optoelectronic properties of tetrathienophenazine derivatives

hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
hal.structure.identifierUniversité de Monastir - University of Monastir [UM]
dc.contributor.authorLAZAAR, Koussai
hal.structure.identifierLaboratoire Structures, Propriétés et Modélisation des solides [SPMS]
hal.structure.identifierLaboratoire de Physique et Chimie Théoriques [LPCT]
dc.contributor.authorGUEDDIDA, Saber
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorFOERSTER, Dietrich
hal.structure.identifierUniversité de Monastir - University of Monastir [UM]
dc.contributor.authorSAID, Moncef
dc.date.issued2020
dc.identifier.issn0927-0256
dc.description.abstractEnThe electronic and optical properties of crystalline tetrathienophenazine derivatives (l-TTP, m-TTP, t-TTP) and their four fluorinated and brominated derivatives are predicted using density functional theory within the generalized gradient approximation and including the van der Waals weak interactions. We analyze how the position of sulfur atoms and fluorination and bromination modify the charge transport in TTP derivatives. Our results show that the introduction of bromine substituents into TTP derivatives has a stronger effect than fluorination. The introduction of the fluorine atoms improves the hole transport in the l-TTP derivatives, while bromine atoms improve both hole and electron transport of the three TTP derivatives. Our findings suggest a new series of promising ambipolar organic materials.
dc.language.isoen
dc.publisherElsevier
dc.subject.enCrystal structure prediction
dc.subject.enTetrathienophenazine derivatives
dc.subject.enChemical modifications
dc.subject.enBand model
dc.title.enA theoretical investigation of the effect of fluorination and bromination on the optoelectronic properties of tetrathienophenazine derivatives
dc.typeArticle de revue
dc.identifier.doi10.1016/j.commatsci.2020.109578
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalComputational Materials Science
bordeaux.page109578
bordeaux.volume177
bordeaux.peerReviewedoui
hal.identifierhal-02945255
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02945255v1
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