Using first-principles total energy calculation method, we studied the electronic structure, band symmetries, linear and nonlinear optical properties of the ferroelectric polymer polyvinylidene fluoride (PVDF). Calculated results agree well with experimental observations. In addition, we studied the dipole alignment in the PVDF films based on a periodically repeated slab model. We find that the ground state of a single layer film is a state with all the dipoles lying parallel to the film plane. This result can be explained by a dipole-dipole interaction model and implies the importance of the induced charge on the substrate to the dipole alignment during film growth. Close examination of our simulation results provides a better understanding of PVDF films growth and dipole orientation on different substrates.
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