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Author: Roth, Friedrich ×

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    Optical Anisotropy and Momentum-Dependent Excitons in Dibenzopentacene Single Crystals
    (Washington, DC : ACS Publications, 2022) Graf, Lukas; Liu, Fupin; Naumann, Marco; Roth, Friedrich; Debnath, Bipasha; Büchner, Bernd; Krupskaya, Yulia; Popov, Alexey A.; Knupfer, Martin
    High-quality single crystals of the organic semiconductor (1,2;8,9)-dibenzopentacene were grown via physical vapor transport. The crystal structure─unknown before─was determined by single-crystal X-ray diffraction; polarization-dependent optical absorption measurements display a large anisotropy in the ac plane of the crystals. The overall Davydov splitting is ∼110 meV, which is slightly lower than that in the close relative pentacene (120 meV). Momentum-dependent electron energy-loss spectroscopy measurements show a clear exciton dispersion of the Davydov components. An analysis of the dispersion using a simple 1D model indicates smaller electron- and hole-transfer integrals in dibenzopentacene as compared to pentacene. The spectral weight distribution of the excitation spectra is strongly momentum-dependent and demonstrates a strong momentum-dependent admixture of Frenkel excitons, charge-transfer excitons, and vibrational modes.
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    Loss 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, Angel
    The 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.
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    Electronic 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, Martin
    Recently, 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.