Exploring the Synergistic Effects of MoS 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 MoS incorporation. Experimental results demonstrated that MoS addition effectively increased the β-phase content in PVDF, achieving a maximum value of 70.0% at an optimal MoS concentration 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 MoS, thereby promoting β-phase formation. The fabricated MoS/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.