An efficient computational model for single-molecule optoelectronic devices

Abstract

The growing interest in tuning the conduction properties of single-molecule junctions has drawn attention to studying their interaction with incident electromagnetic fields. The theoretical complexity of this problem necessitates the use of nonequilibrium statistical mechanics combined with quantum electrodynamics, leading to extremely time-consuming simulations. In this work, we propose a computationally efficient algorithm, which combines EE-BESD—an efficient and effective simulator of current–voltage characteristics in dark conditions—with approximated models for light interaction, specifically the Tien-Gordon and Floquet models. We validate EE-BESD-PAT through comparison with ab initio calculations and experimental data from the literature. Our computational model demonstrates good agreement with both experimental and density functional theory calculations, demonstrating that the proposed method is a promising computationally efficient tool without sacrificing accuracy.