0000000000599081
AUTHOR
Sebastian Witt
Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach
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…
Crystal growth of new charge-transfer salts based on π-conjugated donor molecules
Abstract New charge transfer crystals of π-conjugated, aromatic molecules (phenanthrene and picene) as donors were obtained by physical vapor transport. The melting behavior, optimization of crystal growth and the crystal structure are reported for charge transfer salts with (fluorinated) tetracyanoquinodimethane (TCNQ-Fx, x=0, 2, 4), which was used as acceptor material. The crystal structures were determined by single-crystal X-ray diffraction. Growth conditions for different vapor pressures in closed ampules were applied and the effect of these starting conditions for crystal size and quality is reported. The process of charge transfer was investigated by geometrical analysis of the cryst…
CCDC 1448360: Experimental Crystal Structure Determination
Related Article: Antonia Morherr, Sebastian Witt, Alisa Chernenkaya, Jan-Peter Bäcker, Gerd Schönhense, Michael Bolte, Cornelius Krellner|2016|Physica B: Condensed Matter(Amsterdam)|496|98|doi:10.1016/j.physb.2016.05.023
CCDC 1448362: Experimental Crystal Structure Determination
Related Article: Antonia Morherr, Sebastian Witt, Alisa Chernenkaya, Jan-Peter Bäcker, Gerd Schönhense, Michael Bolte, Cornelius Krellner|2016|Physica B: Condensed Matter(Amsterdam)|496|98|doi:10.1016/j.physb.2016.05.023
CCDC 1448363: Experimental Crystal Structure Determination
Related Article: Antonia Morherr, Sebastian Witt, Alisa Chernenkaya, Jan-Peter Bäcker, Gerd Schönhense, Michael Bolte, Cornelius Krellner|2016|Physica B: Condensed Matter(Amsterdam)|496|98|doi:10.1016/j.physb.2016.05.023
CCDC 1448361: Experimental Crystal Structure Determination
Related Article: Antonia Morherr, Sebastian Witt, Alisa Chernenkaya, Jan-Peter Bäcker, Gerd Schönhense, Michael Bolte, Cornelius Krellner|2016|Physica B: Condensed Matter(Amsterdam)|496|98|doi:10.1016/j.physb.2016.05.023