Spontaneous Polarization and Piezoelectric Tensor of Polyvinylidene Fluoride (PVDF) in α and β Phases

Abstract

Combining the first principles density functional theory (DFT) and non-equilibrium Green’s function we have investigated the electronic, dielectric polarization and piezoelectric properties of polyvinylidene fluoride (PVDF) in alpha and beta phases comparatively. PVDF is having a chemical formula −(C2H2F2)n−. We have also calculated the dynamical charge properties via Born effective charges. We report the finite value of spontaneous polarization 0.914 C/m2 and 0.625 C/m2 for α and β Phases, respectively. These results showed that PVDF is a dielectric material with outstanding electrical response to external stimuli. These findings provide some valuable insight in understanding the quantum mechanical responses of ions and electrons in the nanoscale-materials under external applied field which enable the novel possibilities for next-generation energy materials.