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arXiv · 2406.06711

Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$-Perylene

Marcel Rodekamp·Evan Berkowitz·Christoph Gäntgen·Stefan Krieg·Thomas Luu·Johann Ostmeyer·Giovanni Pederiva
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Abstract

We present a Hamiltonian Monte Carlo study of doped perylene $\mathrm{C}_{20}\mathrm{H}_{12}$ 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 $U/\kappa = 2$. 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.

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Marcel Rodekamp, Evan Berkowitz, Christoph Gäntgen, Stefan Krieg, Thomas Luu, Johann Ostmeyer, Giovanni Pederiva. 2024-06-10. Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$-Perylene. https://doi.org/10.1140/epjb%2Fs10051-024-00859-1

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