Multiple electromechanical coupling in wrinkled monolayer MoS2

The electromechanical coupling of two-dimensional (2D) transition metal dichalcogenides (TMDs) is crucial for the design of highly efficient optoelectronic devices. However, achieving multiple electromechanical coupling effects in one 2D material remain a major challenge. Here, we investigate the coexistence of energy funneling, piezoelectricity, and flexoelectricity in wrinkled monolayer TMDs through the atomic-bond-relaxation approach. We find that the periodic undulation strain induced by wrinkles can lead to multiple electromechanical coupling properties. The synergistic interaction of energy funneling, piezoelectric, and flexoelectric effects can result in spatially isolated electron and hole transport, as well as the suppression of recombination during charge separation and transport processes. Our study provides a new route for the design of 2D material-based optoelectronic devices.