Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$-Perylene
Abstract
We present a Hamiltonian Monte Carlo study of doped perylene 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 . 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.
Cite
@article{arxiv.2406.06711,
title = {Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$-Perylene},
author = {Marcel Rodekamp and Evan Berkowitz and Christoph Gäntgen and Stefan Krieg and Thomas Luu and Johann Ostmeyer and Giovanni Pederiva},
journal= {arXiv preprint arXiv:2406.06711},
year = {2025}
}