Simulations of ferroelectric polymer film polarization: The role of dipole interactions

Chun-gang Duan, W. N. Mei, Wei-Guo Yin, Jianjun Liu, J. R. Hardy, Stephen Ducharme, and P. A. Dowben
Phys. Rev. B 69, 235106 – Published 21 June 2004

Abstract

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 4.7×1030Cm. This corresponds to a spontaneous polarization of 0.087Cm2, which agrees with other theoretical and experimental values. Simulation reveals a more complex behavior for molecular bilayer. We studied three molecular multilayer structures to compare the total energy and model calculations. Close examination of these results provides a better understanding of PVDF film growth and dipole orientation on different substrates.

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  • Received 11 December 2003

DOI:https://doi.org/10.1103/PhysRevB.69.235106

©2004 American Physical Society

Authors & Affiliations

Chun-gang Duan1,*, W. N. Mei1, Wei-Guo Yin1, Jianjun Liu1,2, J. R. Hardy1,2, Stephen Ducharme2, and P. A. Dowben2

  • 1Department of Physics, University of Nebraska at Omaha, Omaha, Nebraska 68182-0266, USA
  • 2Department of Physics and Center for Materials Research and Analysis, University of Nebraska at Lincoln, Lincoln, Nebraska 68588, USA

  • *Email address: dcg@cosmos.unomaha.edu

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Issue

Vol. 69, Iss. 23 — 15 June 2004

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