0000000000599078

AUTHOR

A. Morherr

showing 4 related works from this author

Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach

2016

We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (where DTBDT is dithieno[2,3-d;2',3'-d'] benzo[1,2-b;4,5-b']dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F4 TCNQ, as w…

Absorption spectroscopyExtended X-ray absorption fine structureChemistryAnalytical chemistryGeneral Physics and Astronomy02 engineering and technology021001 nanoscience & nanotechnology01 natural sciencesMolecular physicsXANES0103 physical sciencesAtomCoulombDensity functional theoryAtomic numberPhysical and Theoretical Chemistry010306 general physics0210 nano-technologyElectronic densityThe Journal of Chemical Physics
researchProduct

CCDC 1434832: Experimental Crystal Structure Determination

2017

Related Article: A. Chernenkaya, A. Morherr, S. Backes, W. Popp, S. Witt, X. Kozina, S. A. Nepijko, M. Bolte, K. Medjanik, G. Öhrwall, C. Krellner, M. Baumgarten, H. J. Elmers, G. Schönhense, H. O. Jeschke, R. Valentí|2016|J.Chem.Phys.|145|034702|doi:10.1063/1.4958659

dithieno[23-d;2'3'-d']benzo[12-b;45-b']dithiophene tetracyanoquinodimethaneSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1434834: Experimental Crystal Structure Determination

2017

Related Article: A. Chernenkaya, A. Morherr, S. Backes, W. Popp, S. Witt, X. Kozina, S. A. Nepijko, M. Bolte, K. Medjanik, G. Öhrwall, C. Krellner, M. Baumgarten, H. J. Elmers, G. Schönhense, H. O. Jeschke, R. Valentí|2016|J.Chem.Phys.|145|034702|doi:10.1063/1.4958659

Space GroupCrystallographyCrystal Systemdithieno[23-d;2'3'-d']benzo[12-b;45-b']dithiopheneCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1434833: Experimental Crystal Structure Determination

2017

Related Article: A. Chernenkaya, A. Morherr, S. Backes, W. Popp, S. Witt, X. Kozina, S. A. Nepijko, M. Bolte, K. Medjanik, G. Öhrwall, C. Krellner, M. Baumgarten, H. J. Elmers, G. Schönhense, H. O. Jeschke, R. Valentí|2016|J.Chem.Phys.|145|034702|doi:10.1063/1.4958659

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersdithieno[23-d;2'3'-d']benzo[12-b;45-b']dithiophene tetrafluorotetracyanoquinodimethaneExperimental 3D Coordinates
researchProduct