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Single-particle spectrum of doped $$\textrm{C}_{20}\textrm{H}_{12}$$ C 20 H 12 -perylene

Author

Listed:
  • Marcel Rodekamp

    (Forschungszentrum Jülich
    Universität Regensburg
    Forschungszentrum Jülich
    Rheinische Friedrich-Wilhelms-Universität)

  • Evan Berkowitz

    (Universität Regensburg
    Forschungszentrum Jülich
    Forschungszentrum Jülich)

  • Christoph Gäntgen

    (Forschungszentrum Jülich
    Forschungszentrum Jülich
    Rheinische Friedrich-Wilhelms-Universität)

  • Stefan Krieg

    (Universität Regensburg
    Forschungszentrum Jülich
    Rheinische Friedrich-Wilhelms-Universität)

  • Thomas Luu

    (Forschungszentrum Jülich
    Rheinische Friedrich-Wilhelms-Universität)

  • Johann Ostmeyer

    (Rheinische Friedrich-Wilhelms-Universität
    University of Liverpool)

  • Giovanni Pederiva

    (Universität Regensburg
    Forschungszentrum Jülich)

Abstract

We present a Hamiltonian Monte Carlo study of doped perylene $$\textrm{C}_{20}\textrm{H}_{12}$$ C 20 H 12 described with the Hubbard model. Doped perylene can be used for organic light-emitting diodes (OLEDs) or as acceptor material in organic solar cells. Therefore, central to this study is a scan over charge chemical potential. A variational basis of operators allows for the extraction of the single-particle spectrum through a mostly automatic fitting procedure. Finite chemical potential simulations suffer from a sign problem which we ameliorate through contour deformation. The on-site interaction is kept at $$\nicefrac {U}{\kappa }=2$$ U κ = 2 . Discretization effects are handled through a continuum limit extrapolation. Our first-principles calculation shows significant deviation from non-interacting results especially at large chemical potentials. Graphic abstract

Suggested Citation

  • Marcel Rodekamp & Evan Berkowitz & Christoph Gäntgen & Stefan Krieg & Thomas Luu & Johann Ostmeyer & Giovanni Pederiva, 2025. "Single-particle spectrum of doped $$\textrm{C}_{20}\textrm{H}_{12}$$ C 20 H 12 -perylene," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(2), pages 1-26, February.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:2:d:10.1140_epjb_s10051-024-00859-1
    DOI: 10.1140/epjb/s10051-024-00859-1
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