Strain-induced exciton mobility in layered WS2 from first principles

TL;DR

This study uses first-principles calculations to explore how strain affects exciton energy profiles and mobility in monolayer WS2, revealing regimes of enhanced and anomalous exciton transport.

Contribution

It introduces a comprehensive ab initio framework for modeling strain-induced exciton dynamics in 2D materials, linking strain patterns to exciton transport behaviors.

Findings

Strain induces regimes of super-ballistic exciton propagation.

Strain landscapes cause anomalous effective diffusion of excitons.

The study provides design principles for strain-engineered exciton control.

Abstract

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 inhomogeneously-strained monolayer 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 results point to strain-induced regimes of super-ballistic propagation and an anomalous effective diffusion, 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.