Physics Commons^™

Simulations Of Ferroelectric Polymer Film Polarization: The Role Of Dipole Interactions, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, John R. Hardy, Stephen Ducharme, Peter A. Dowben

Physics Faculty Publications

We present a systematic study of the dipole alignment in the polyvinylidene fluoride (PVDF) films using first-principles total energy calculations. The ground state of a single layer film is a state with all the dipoles lying parallel to the film plane. This can also be explained by a dipole-dipole interaction model. The induced mirror charges on conducting substrates or substrates with a non-negligible dielectric response play an important role in aligning the polarization perpendicular to the film. From fitting the ab initio calculations, we obtain an effective monomer dipole moment of 4.7 x 10⁻³⁰ C m. This corresponds to …