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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.
Original language | English |
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Pages (from-to) | 1733-1742 |
Number of pages | 10 |
Journal | European Physical Journal - Special Topics |
Volume | 225 |
Issue number | 8 |
Early online date | 18 Jul 2016 |
DOIs | |
Publication status | Published - 31 Oct 2016 |
Keywords
- ferroelectric polymers
- poly(vinylidene difluoride)
- PVDF
- flexible electronic devices
- crystal structures
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Dive into the research topics of 'A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases'. Together they form a unique fingerprint.Projects
- 1 Active
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Multiscale modelling of hybrid materials: ferroelectric polymer thin films
Johnston, K. & Pelizza, F.
1/10/14 → …
Project: Research Studentship - Internally Allocated
Datasets
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PVDF crystal structures
Johnston, K. (Supervisor) & Pelizza, F. (Creator), University of Strathclyde, 20 May 2016
DOI: 10.15129/26e38705-5d3d-47c2-9b15-b2aef53641a2, http://www.quantum-espresso.org/
Dataset
Equipment
Research output
- 3 Citations
- 1 Article
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A density functional theory study of poly(vinylidene difluoride) crystalline phases
Pelizza, F. & Johnston, K., 28 Sep 2019, In: Polymer. 179, 6 p., 121585.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Citations (Scopus)103 Downloads (Pure)