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

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.