Theoretical study on the optical properties of polyvinylidene fluoride crystal

Duan, Chun‐Gang; Mei, W.; Yin, Wei‐Guo; Li, Jianjun; Hardy, J. R.; Bai, Mengjun; Ducharme, Stephen

doi:10.1088/0953-8984/15/22/314

Cited by 20 publications

(13 citation statements)

References 28 publications

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“…We have used the same approach to study the energy band structure, band symmetries, and optical properties of the ␤ phase of PVDF. 12,13 The calculated results agree well with photoemission experiments. 7 The electronic properties of PVDF films are simulated by a periodically repeated slab model based on the crystal structure of the ferroelectric phase (␤ phase) of PVDF, which is an all-trans planar zigzag structure with all chain dipoles oriented along the twofold axis.…”

Section: Calculational Approach and Model Structuresupporting

confidence: 75%

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

et al. 2004

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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 4.7ϫ 10 −30 C m. This corresponds to a spontaneous polarization of 0.087 C / m 2 , 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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Section: Calculational Approach and Model Structuresupporting

confidence: 75%

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

et al. 2004

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“…Furthermore, this value changes little as film deposition parameters are changed. We have been unable to find values for the refractive index of the VDF oligomer in the literature, though the refractive index for PVDF polymer films ranges from 1.42 to 1.52 [44][45][46] . The consistency of the index of refraction for VDF oligomer films measured from several samples indicates that regardless of deposition conditions, the density of the VDF oligomer film remains largely uniform, at least over the length scales of the measurement (300 μm).…”

Section: Resultsmentioning

confidence: 99%

Ferroelectric characterization and growth optimization of thermally evaporated vinylidene fluoride thin films

Foreman

Hong

Labedz

et al. 2015

J. Phys. D: Appl. Phys.

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Organic thin films have numerous advantages over inorganics in device processing and price. The large polarization of the organic ferroelectric oligomer vinylidene fluoride (VDF) could prove useful for both device applications and the investigation of fundamental physical phenomena. A VDF oligomer thin film vacuum deposition process, such as thermal evaporation, preserves film and interface cleanliness, but is challenging, with successful deposition occurring only within a narrow parameter space. We report on the optimal deposition parameters for VDF oligomer thin films, refining the parameter space for successful deposition, resulting in a high yield of robust ferroelectric films. In particular, we investigate the influence of deposition parameters on surface roughness, and the role that roughness plays in sample yield. The reliable production of ferroelectric films allowed us to perform detailed measurements of previously unreported properties, including the Curie temperature, the temperature and thickness dependence of the coercive field, the melting temperature, and the index of refraction. The ability to successfully grow robust, switchable, well-characterized films makes VDF oligomer a viable candidate in the field of organic ferroelectrics.

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“…53 For the optical property calculation, we adopt our own code OPTICPACK. It has been successfully used to study the optical, especially the nonlinear optical properties of the borates, 54,55 ferroelectric polymer 56 and carbon nanotubes. 57 Here, to research the linear optical response and separate the contributions from different spin channels, we rewrite the some important formulas related to the optical calculation into spin-dependent ones as follows.…”

Section: Methodsmentioning

confidence: 99%

Spin-dependent optical response of multiferroic EuO: First-principles DFT calculations

et al. 2014

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Using first-principles density functional calculations, electronic and optical properties of ferromagnetic semiconductor EuO are investigated. In particular, we have developed a way to obtain the spin-dependent optical response of the magnetic materials, which is helpful to verify the spin-dependent band structure of EuO. Significantly different optical responses from spin-up and spin-down channels are obtained in both linear and nonlinear cases, making it possible to distinguish contributions from different spin-channels in the optical absorption spectra if spin-flip process can be neglected. In addition, the red-shift of the absorption edge from paramagnetic to ferromagnetic ordering is explained by exchange interactions. Using such method, we have also compared the optical properties of multiferroic EuO which is induced by strong epitaxial strain. Our results show that from tensile to compressive strain, the blue-shift of the leading absorption peaks in the optical spectra, the red-shift of the optical band gap in spin-up state can be observed, consistent to the energy difference between spin-splitting orbits. The spin-dependent nonlinear optical properties reveal that in the infrared and visible light region, the contributions to second-harmonic generation (SHG) susceptibilities are mainly from spin-majority channels. In addition, the strain effect is also discussed. With the increase of epitaxial strain, the larger energy shift of the leading absorption peaks, and the more remarkable nonlinear optical response can be obtained.

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Theoretical study on the optical properties of polyvinylidene fluoride crystal

Cited by 20 publications

References 28 publications

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

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

Ferroelectric characterization and growth optimization of thermally evaporated vinylidene fluoride thin films

Spin-dependent optical response of multiferroic EuO: First-principles DFT calculations

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