A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases

F. Pelizza; B. Smith; K. Johnston

doi:10.1140/epjst/e2016-60133-8

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases

F. Pelizza, B. Smith, K. Johnston

Research output: Contribution to journal › Article

2 Citations (Scopus)

Abstract

Ferroelectric polymers, such as poly(vinylidene difluoride) (PVDF), have many potential applications in flexible electronic devices. PVDF has six experimentally observed polymorphs, three of which are ferroelectric. In this work we use density functional theory to investigate the structural properties, energetics and polarisation of the stable α-phase, its ferroelectric analogue, the δ-phase, and the β-phase, which has the best ferroelectric properties. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures and energetics, with the vdW-DF functional giving the best agreement with experimental lattice parameters. The spontaneous polarisation was found to strongly correlate with the unit cell volumes, which depend on the functional used. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly underestimated using the PBE functional. The inclusion of vdW interactions is, therefore, important to obtain the correct lattice structures, polarisation and energetics of PVDF polymorphs.

Language	English
Pages	1733-1742
Number of pages	10
Journal	European Physical Journal - Special Topics
Volume	225
Issue number	8
Early online date	18 Jul 2016
DOIs	10.1140/epjst/e2016-60133-8
Publication status	Published - 31 Oct 2016

Fingerprint

difluorides

vinylidene

Ferroelectric materials

Density functional theory

density functional theory

Crystalline materials

polarization

Polarization

Polymorphism

deuterium fluorides

Flexible electronics

functionals

lattice parameters

interactions

inclusions

analogs

Lattice constants

Structural properties

Polymers

crystal structure

Keywords

ferroelectric polymers
poly(vinylidene difluoride)
PVDF
flexible electronic devices
crystal structures

Cite this

Pelizza, F., Smith, B., & Johnston, K. (2016). A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases. European Physical Journal - Special Topics, 225(8), 1733-1742. https://doi.org/10.1140/epjst/e2016-60133-8

Pelizza, F. ; Smith, B. ; Johnston, K. / A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases. In: European Physical Journal - Special Topics. 2016 ; Vol. 225, No. 8. pp. 1733-1742.

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abstract = "Ferroelectric polymers, such as poly(vinylidene difluoride) (PVDF), have many potential applications in flexible electronic devices. PVDF has six experimentally observed polymorphs, three of which are ferroelectric. In this work we use density functional theory to investigate the structural properties, energetics and polarisation of the stable α-phase, its ferroelectric analogue, the δ-phase, and the β-phase, which has the best ferroelectric properties. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures and energetics, with the vdW-DF functional giving the best agreement with experimental lattice parameters. The spontaneous polarisation was found to strongly correlate with the unit cell volumes, which depend on the functional used. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly underestimated using the PBE functional. The inclusion of vdW interactions is, therefore, important to obtain the correct lattice structures, polarisation and energetics of PVDF polymorphs.",

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Pelizza, F, Smith, B & Johnston, K 2016, 'A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases' European Physical Journal - Special Topics, vol. 225, no. 8, pp. 1733-1742. https://doi.org/10.1140/epjst/e2016-60133-8

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases. / Pelizza, F.; Smith, B.; Johnston, K.

In: European Physical Journal - Special Topics, Vol. 225, No. 8, 31.10.2016, p. 1733-1742.

Research output: Contribution to journal › Article

TY - JOUR

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AU - Pelizza, F.

AU - Smith, B.

AU - Johnston, K.

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N2 - Ferroelectric polymers, such as poly(vinylidene difluoride) (PVDF), have many potential applications in flexible electronic devices. PVDF has six experimentally observed polymorphs, three of which are ferroelectric. In this work we use density functional theory to investigate the structural properties, energetics and polarisation of the stable α-phase, its ferroelectric analogue, the δ-phase, and the β-phase, which has the best ferroelectric properties. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures and energetics, with the vdW-DF functional giving the best agreement with experimental lattice parameters. The spontaneous polarisation was found to strongly correlate with the unit cell volumes, which depend on the functional used. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly underestimated using the PBE functional. The inclusion of vdW interactions is, therefore, important to obtain the correct lattice structures, polarisation and energetics of PVDF polymorphs.

AB - Ferroelectric polymers, such as poly(vinylidene difluoride) (PVDF), have many potential applications in flexible electronic devices. PVDF has six experimentally observed polymorphs, three of which are ferroelectric. In this work we use density functional theory to investigate the structural properties, energetics and polarisation of the stable α-phase, its ferroelectric analogue, the δ-phase, and the β-phase, which has the best ferroelectric properties. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures and energetics, with the vdW-DF functional giving the best agreement with experimental lattice parameters. The spontaneous polarisation was found to strongly correlate with the unit cell volumes, which depend on the functional used. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly underestimated using the PBE functional. The inclusion of vdW interactions is, therefore, important to obtain the correct lattice structures, polarisation and energetics of PVDF polymorphs.

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