First-principles studies of spontaneous polarization in mixed poly(vinylidene fluoride)/2,3,3,3-tetrafluoropropene polymer crystals

Ayana Ghosh; Lydie Louis; Alexandru D. Asandei; Serge Nakhmanson

doi:10.1039/c8sm00262b

First-principles studies of spontaneous polarization in mixed poly(vinylidene fluoride)/2,3,3,3-tetrafluoropropene polymer crystals

Ayana Ghosh, Lydie Louis, Alexandru D. Asandei, Serge Nakhmanson

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Spontaneous polarization P of mixed polymer crystals based on β poly(vinylidene fluoride) (PVDF, -CH₂-CF₂-) and 2,3,3,3-tetrafluoropropene (TFP, -CH₂-CF(CF₃)-) was evaluated for β-PVDF/iso-PTFP, β-PVDF/P(VDF-alt-iso-TFP) and β-PVDF/syndio-PTFP. A plane-wave-based density-functional theory (DFT) approach, combined with the Modern Theory of Polarization formalism utilizing maximally-localized Wannier functions for calculating P, indicates that all systems exhibit similarly high or even slightly larger polarization than that of perfectly crystalline β-PVDF (0.18 C m^-2). These properties stem from the substantial dipole moment of the TFP unit, which is estimated to be ∼2.3 D in an isolated chain, but is enhanced to ∼2.8 D in the crystal.

Original language	English
Pages (from-to)	2484-2491
Number of pages	8
Journal	Soft Matter
Volume	14
Issue number	13
DOIs	https://doi.org/10.1039/c8sm00262b
State	Published - 2018
Externally published	Yes

Funding

A. D. A. acknowledges financial support from the National Science Foundation (CHE-1309769).

Funders	Funder number
National Science Foundation	CHE-1309769
National Science Foundation

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title = "First-principles studies of spontaneous polarization in mixed poly(vinylidene fluoride)/2,3,3,3-tetrafluoropropene polymer crystals",

abstract = "Spontaneous polarization P of mixed polymer crystals based on β poly(vinylidene fluoride) (PVDF, -CH2-CF2-) and 2,3,3,3-tetrafluoropropene (TFP, -CH2-CF(CF3)-) was evaluated for β-PVDF/iso-PTFP, β-PVDF/P(VDF-alt-iso-TFP) and β-PVDF/syndio-PTFP. A plane-wave-based density-functional theory (DFT) approach, combined with the Modern Theory of Polarization formalism utilizing maximally-localized Wannier functions for calculating P, indicates that all systems exhibit similarly high or even slightly larger polarization than that of perfectly crystalline β-PVDF (0.18 C m-2). These properties stem from the substantial dipole moment of the TFP unit, which is estimated to be ∼2.3 D in an isolated chain, but is enhanced to ∼2.8 D in the crystal.",

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AU - Ghosh, Ayana

AU - Louis, Lydie

AU - Asandei, Alexandru D.

AU - Nakhmanson, Serge

PY - 2018

Y1 - 2018

N2 - Spontaneous polarization P of mixed polymer crystals based on β poly(vinylidene fluoride) (PVDF, -CH2-CF2-) and 2,3,3,3-tetrafluoropropene (TFP, -CH2-CF(CF3)-) was evaluated for β-PVDF/iso-PTFP, β-PVDF/P(VDF-alt-iso-TFP) and β-PVDF/syndio-PTFP. A plane-wave-based density-functional theory (DFT) approach, combined with the Modern Theory of Polarization formalism utilizing maximally-localized Wannier functions for calculating P, indicates that all systems exhibit similarly high or even slightly larger polarization than that of perfectly crystalline β-PVDF (0.18 C m-2). These properties stem from the substantial dipole moment of the TFP unit, which is estimated to be ∼2.3 D in an isolated chain, but is enhanced to ∼2.8 D in the crystal.

AB - Spontaneous polarization P of mixed polymer crystals based on β poly(vinylidene fluoride) (PVDF, -CH2-CF2-) and 2,3,3,3-tetrafluoropropene (TFP, -CH2-CF(CF3)-) was evaluated for β-PVDF/iso-PTFP, β-PVDF/P(VDF-alt-iso-TFP) and β-PVDF/syndio-PTFP. A plane-wave-based density-functional theory (DFT) approach, combined with the Modern Theory of Polarization formalism utilizing maximally-localized Wannier functions for calculating P, indicates that all systems exhibit similarly high or even slightly larger polarization than that of perfectly crystalline β-PVDF (0.18 C m-2). These properties stem from the substantial dipole moment of the TFP unit, which is estimated to be ∼2.3 D in an isolated chain, but is enhanced to ∼2.8 D in the crystal.

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First-principles studies of spontaneous polarization in mixed poly(vinylidene fluoride)/2,3,3,3-tetrafluoropropene polymer crystals

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