Singlet exciton dynamics of perylene diimide- And tetracene-based hetero/homogeneous substrates via an ab initio kinetic Monte Carlo model

Abstract

Luminescent solar concentrators (LSCs) are devices that trap a portion of the solar spectrum and funnel it toward photon-harvesting devices. The modeling of LSCs at a quantum chemical level, however, remains a challenge due to the complexity of exciton and photon dynamic modeling. This study examines singlet exciton dynamics occurring within a typical LSC device. To do this, we use a rejection-free kinetic Monte Carlo method to predict diffusion lengths, diffusion coefficients, substrate anisotropy, and average exciton lifetimes of perylene diimide (PDI)- and tetracene-based substrates in the low-concentration scheme. Ab initio rate constants are computed using time-dependent density functio..