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

Abstract

We present a Hamiltonian Monte Carlo study of doped perylene \(\textrm{C}_{20}\textrm{H}_{12}\) 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 \(\nicefrac {U}{\kappa }=2\). 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.