Exploring the Synergistic Effects of MoS2 and PVDF for Advanced Piezoelectric Sensors: A First-Principles Approach

Flexible wearable electronic devices have found widespread applications in health monitoring and human–machine interaction. Piezoelectric sensors, capable of converting mechanical stress into electrical signals, serve as critical components in these systems. In this study, we enhanced the piezoelectric performance of PVDF-based composite materials through MoS2incorporation. Experimental results demonstrated that MoS2addition effectively increased the β-phase content in PVDF, achieving a maximum value of 70.0% at an optimal MoS2concentration of 0.75 wt%. Density functional theory (DFT) calculations revealed that while β-phase PVDF possesses slightly higher energy than other phases, it exhibits stronger adsorption interactions and enhanced charge transfer with MoS2, thereby promoting β-phase formation. The fabricated MoS2/PVDF composite nanofiber film maintained stable voltage output under repeated mechanical stress through 2000 operational cycles. When implemented as a body-mounted sensor, the composite material demonstrated exceptional responsiveness to human motions, confirming its practical potential for wearable electronics applications.