Strain-induced exciton mobility in layered WS 2 from first principles

Exciton mobility in two-dimensional semiconductors is a key ingredient in materials-based design of optoelectronic functionalities. Monolayer transition metal dichalcogenides (TMDs) set a good test case, with tightly bound excitons and designable flexibility that offer an ideal platform for realizing strain effects on exciton energy transfer. Here, we present an ab initio study to construct strain-induced exciton energy profiles and model exciton dynamics on top of these potential surfaces. We focus on spatially inhomogeneous strain in monolayer ${\mathrm{WS}}_{2}$, combining excitonic band structures derived from many-body perturbation theory for a large variety of strain profiles and calculate the change in mobility characteristics using a semiclassical ballistic transport model. We connect a wealth of strain patterns to exciton drift, diffusion, and confinement. Our findings point to strain-induced regimes of superballistic propagation and anomalous diffusion behavior, governed entirely by the strain landscape. Our results provide structure-specific understanding of ballistic strain-tunable exciton behavior, offering design principles for engineering exciton dynamics in two-dimensional materials.