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- ItemNew charge-transfer states in blends of ZnPC with F8ZnPC(College Park, ML : American Institute of Physics, 2021) Graf, Lukas; Ortstein, Katrin; Doctor, Louis P.; Naumann, Marco; Beyer, Jan; Heitmann, Johannes; Leo, Karl; Knupfer, MartinWith the aim of pushing the knowledge and understanding on mixed films of organic semiconductors forward, blends of ZnPC and F8ZnPC in different ratios are manufactured. The films have a polycrystalline structure, as indicated by electron diffraction profiles and infrared-spectroscopy. Photoluminescence data show completely different spectra for the blends, compared to the pure materials, which can be ascribed to the suppressing of excimer formation and the appearance of a new charge-transfer excitation between the two different molecules in the blends. This new excitation can also be seen in optical absorption. Momentum dependent measurements of the electronic excitations by electron energy-loss spectroscopy confirm the localized character of the new charge-transfer excitation in the blends. Our experimental data help understand the important issue of donor/acceptor coupling in organic semiconductors.
- ItemExciton dispersion in para-quaterphenyl: Significant molecular interactions beyond Coulomb coupling(New York, NY : American Inst. of Physics, 2021) Graf, Lukas; Krupskaya, Yulia; Büchner, Bernd; Knupfer, MartinWe have experimentally determined the momentum dependence of the electronic excitation spectra of para-quaterphenyl single crystals. The parallel arrangement of para-quaterphenyl molecules results in a strong Coulomb coupling of the molecular excitons. Such crystals have been considered to be a very good realization of the Frenkel exciton model, including the formation of H-type aggregates. Our data reveal an unexpected exciton dispersion of the upper Davydov component, which cannot be rationalized in terms of inter-molecular Coulomb coupling of the excitons. A significant reduction of the nearest neighbor coupling due to additional charge-transfer processes is able to provide an explanation of the data. Furthermore, the spectral onset of the excitation spectrum, which represents a heavy exciton resulting from exciton-phonon coupling, also shows a clear dispersion, which had been unknown so far. Finally, an optically forbidden excitation about 1 eV above the excitation onset is observed. © 2021 Author(s).
- ItemNegative plasmon dispersion in 2H-NbS2 beyond the charge-density-wave interpretation(Milton Park : Taylor & Francis, 2016) Cudazzo, Pierluigi; Müller, Eric; Habenicht, Carsten; Gatti, Matteo; Berger, Helmuth; Knupfer, Martin; Rubio, Angel; Huotari, SimoWe examine the experimental and theoretical electron-energy loss spectra in 2H-${\mathrm{Cu}}_{0.2}$NbS2 and find that the 1 eV plasmon in this material does not exhibit the regular positive quadratic plasmon dispersion that would be expected for a normal broad-parabolic-band system. Instead we find a nearly non-dispersing plasmon in the momentum-transfer range $q\lt 0.35$ Å−1. We argue that for a stoichiometric pure 2H-NbS2 the dispersion relation is expected to have a negative slope as is the case for other transition-metal dichalcogenides. The presence of Cu impurities, required to stabilize the crystal growth, tends to shift the negative plasmon dispersion into a positive one, but the doping level in the current system is small enough to result in a nearly-non-dispersing plasmon. We conclude that a negative-slope plasmon dispersion is not connected with the existence of a charge-density-wave order in transition metal dichalcogenides.
- ItemLoss spectroscopy of molecular solids: Combining experiment and theory(Milton Park : Taylor & Francis, 2013) Roth, Friedrich; Cudazzo, Pierluigi; Mahns, Benjamin; Gatti, Matteo; Bauer, Johannes; Hampel, Silke; Nohr, Markus; Berger, Helmuth; Knupfer, Martin; Rubio, AngelThe nature of the lowest-energy electronic excitations in prototypical molecular solids is studied here in detail by combining electron energy loss spectroscopy (EELS) experiments and state-of-the-art many-body calculations based on the Bethe–Salpeter equation. From a detailed comparison of the spectra in picene, coronene and tetracene we generally find a good agreement between theory and experiment, with an upshift of the main features of the calculated spectrum of 0.1–0.2 eV, which can be considered the error bar of the calculation. We focus on the anisotropy of the spectra, which illustrates the complexity of this class of materials, showing a high sensitivity with respect to the three-dimensional packing of the molecular units in the crystal. The differences between the measured and the calculated spectra are explained in terms of the small differences between the crystal structures of the measured samples and the structural model used in the calculations. Finally, we discuss the role played by the different electron–hole interactions in the spectra. We thus demonstrate that the combination of highly accurate experimental EELS and theoretical analysis is a powerful tool to elucidate and understand the electronic properties of molecular solids.
- ItemElectronic properties of molecular solids: The peculiar case of solid picene(Milton Park : Taylor & Francis, 2010) Roth, Friedrich; Gatti, Matteo; Cudazzo, Pierluigi; Grobosch, Mandy; Mahns, Benjamin; Büchner, Bernd; Rubio, Angel; Knupfer, MartinRecently, a new organic superconductor, K-intercalated picene, with high transition temperatures Tc (up to 18 K) has been discovered. We have investigated the electronic properties of an undoped relative of this superconductor, solid picene, using a combination of experimental and theoretical methods. Our results provide deep insights into the occupied and unoccupied electronic states.
- ItemCharge transfer characteristics of F6TCNNQ–gold interface(Chichester [u.a.] : Wiley, 2020) Kuhrt, Robert; Hantusch, Martin; Knupfer, Martin; Büchner, BerndThe metal–organic interface between polycrystalline gold and hexafluorotetracyanonaphthoquinodimethane (F6TCNNQ) was investigated by photoelectron spectroscopy with the focus on the charge transfer characteristics from the metal to the molecule. The valence levels, as well as the core levels of the heterojunction, indicate a full electron transfer and a change in the chemical environment. The changes are observed in the first F6TCNNQ layers, whereas for further film growth, only neutral F6TCNNQ molecules could be detected. New occupied states below the Fermi level were observed in the valence levels, indicating a lowest unoccupied molecular orbital (LUMO) occupation due to the charge transfer. A fitting of the spectra reveals the presence of a neutral and a charged F6TCNNQ molecules, but no further species were present.