Ab Initio Carrier Dynamics in Twisted 2D Heterostructures

Stacked 2D materials known as van der Waals (vdW) heterostructures are of significant prominence in quantum materials research. Despite a recent surge in exploration of these heterostructures, their fundamental dynamics, particularly the impact of twist angle, are still poorly understood. The promise of these materials is partially rooted in the vast landscape of parameter space available in materials choice for the heterostructure stack. Transition metal dichalcogenides (TMDs), such as MoSe₂ and MoS₂, have received significant attention in particular for their wide array of optoelectronic properties. In this talk, we will show an ab initio Feynman diagram many-body description of dynamics and optoelectronic response of twisted TMD heterostructures. This diagram-based theoretical approach enables understanding of 2D heterostructures and their electron-electron and electron-phonon lifetimes. We will show comparison of our predictions with pump-probe experiments of 2D heterostructures with an emphasis on electron-phonon dynamics.