Understanding the Origin of Enhanced Piezoelectric Response in PVDF Matrices with Embedded ZnO Nanoparticles, from Polarizable Molecular Dynamics Simulations

• DOI: 10.1021/acs.jcim.1c00822
• Publication Date: 2021-09-14T11:53:25Z
• Authors: Juan M. Marmolejo...; Jhonattan De La R...; Carlos A. Pérez-L...; Jaime A. Pérez Ta...; Alba Ávila; Andres Jaramillo-...
• Keywords: ReaxFF; Smart material

The pervasive use of portable electronic devices, powered from rechargeable batteries, represents a significant portion the electricity consumption in world. A sustainable and alternative energy source for these devices would require unconventional power sources, such as harvesting kinetic/potential mechanical vibrations, ultrasound waves, biomechanical motion, to name few. Piezoelectric materials transform deformation into electric fields or, conversely, external motion. Therefore, accurate prediction elastic piezoelectric properties materials, atomic structure composition, is essential studying optimizing new piezogenerators. Here, we demonstrate application harmonic-covalent reactive force (FF), Dreiding ReaxFF, respectively, coupled polarizable charge equilibration (PQEq) model predicting moduli response crystalline zinc oxide (ZnO) polyvinylidene difluoride (PVDF). Furthermore, parametrized ReaxFF interactions Zn-F order characterize interfacial effects hybrid PVDF matrices with embedded ZnO nanoparticles (NPs). We capture nonlinear behavior PVDF-ZnO system at different concentrations enhanced that was recently observed experimentally, between 5 7 wt % concentrations. From our simulation results, origin this enhancement due an increase total stress distribution interface two materials. This result provides valuable insight design improved nanogenerators demonstrates practical value first-principles based modeling methods science.