Exciton diffusion in MoS2 monolayer from first-principles molecular dynamics

First-principles modeling of exciton dynamics coupled with lattice vibrations is important for understanding exciton mobility, which is crucial for various applications. In order to shed light on such coupled exciton-lattice dynamics, in this paper, we use a restricted open-shell Kohn-Sham approach, which is a computationally efficient method for electronic structure calculations in the lowest excited states. Within this framework, we analyze the correlated electron-hole dynamics of a bright exciton in the 1H-MoS2 monolayer in real space at different temperatures and obtain the exciton diffusion rate that is in reasonable agreement with the experimental findings.