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

Marcel Rodekamp (), Evan Berkowitz (), Christoph Gäntgen (), Stefan Krieg (), Thomas Luu (), Johann Ostmeyer () and Giovanni Pederiva ()
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Marcel Rodekamp: Forschungszentrum Jülich
Evan Berkowitz: Universität Regensburg
Christoph Gäntgen: Forschungszentrum Jülich
Stefan Krieg: Universität Regensburg
Thomas Luu: Forschungszentrum Jülich
Johann Ostmeyer: Rheinische Friedrich-Wilhelms-Universität
Giovanni Pederiva: Universität Regensburg

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 2, 1-26

Abstract: 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

Date: 2025
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DOI: 10.1140/epjb/s10051-024-00859-1

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