Mirror particle effects in kinetic Monte Carlo simulations including Coulomb interaction with periodic boundaries

Abstract

We investigate the photoluminescence of low-dimensional disordered materials, as used e.g. in solar cells, by performing kinetic Monte-Carlo simulations of exciton hopping with periodic boundary conditions. In order to perform numerically efficient calculations, the box length Lbox should be as small as possible while maintaining physically meaningful results during the presence of exciton-exciton-interaction. Exciton-exciton interaction can be approximated by attractive dipole-dipole-interaction in the limit of long distances. We study the convergence of a direct summation approach instead of the Ewald summation technique.