First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces

Yu, Liping; Ranjan, V.; Nardelli, Marco Buongiorno; Bernholc, J.

doi:10.1103/physrevb.80.165432

Cited by 29 publications

(41 citation statements)

References 39 publications

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“…43 It has been successfully applied to several systems such as Si slabs, [43][44][45][46] Si/SiO 2 , 43,47 and polypropylene/metal-oxide 48 interfaces. Recently, the theory of local dielectric constants has been extended to study the dielectric properties of metal-insulator interfaces.…”

Section: B Surfaces and Interfaces: Theory Of Local Dielectric Constmentioning

confidence: 99%

Microscopic modeling of the dielectric properties of silicon nitride

Pham

Shankar

et al. 2011

Phys. Rev. B

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We investigate the differences between the dielectric properties of bulk silicon nitride and thin films, in both crystalline and amorphous structures. We show that to correctly account for the decrease of the optical ( ∞ ) and static ( 0 ) dielectric constants at the nanoscale, it is necessary to take into account their spatial variations within the film and at the surface. A model based on the assumption of abrupt interfaces between vacuum and the film surfaces predicts the wrong trend of the dielectric properties as a function of the film thickness, i.e., an increase of ∞ and 0 as the dimension of the film decreases. We also show that a first-principles description of the structural properties of amorphous bulk and thin films is necessary, in order to obtain structural properties in agreement with experiment, and thus electronic and dielectric properties consistent with available measurements.

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Section: B Surfaces and Interfaces: Theory Of Local Dielectric Constmentioning

confidence: 99%

Microscopic modeling of the dielectric properties of silicon nitride

Pham

Shankar

et al. 2011

Phys. Rev. B

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“…Ferroelectric materials and polarization switching in confined geometries have strong potential for information storage [1,2], energy storage [3], opto-electronic and spintronic applications [4,5]. At the same time, ferroelectricity is subject to pronounced size effects, manifested as the scaling of the magnitude of ferroelectric polarization [6,7], and the scaling of the coercive field that triggers polarization switching [8][9][10][11], as well as the evolution of the polarization domain morphology with the size [12,13] and dimensionality [14,15] of ferroelectric and multiferroic materials.…”

Section: Introductionmentioning

confidence: 99%

Ultrathin limit and dead-layer effects in local polarization switching of BiFeO3

et al. 2012

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Using piezoresponse force microscopy in ultra-high vacuum, polarization switching has been detected and quantified in epitaxial BiFeO 3 films from 200 unit cells down to about 4 unit cells thick. Local remnant piezoresponse was utilized to probe both ferroelectric properties as well as the effects of imperfect electrical contacts. It was found that the shape of the electromechanical hysteresis loops is strongly influenced by an extrinsic dielectric gap, primarily through the suppressing effect of the depolarizing field on the spontaneous polarization in the ultrathin films. Furthermore, statistical analysis of hysteresis loops has revealed lateral variation of the extrinsic dielectric gap with sub-10 nm resolution. Robust and reproducible ferroelectric properties of nanoscale BiFeO 3 indicate its potential for nanoscale applications in information storage and spintronics.

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“…It can also play a role in how surface interactions affect the dielectric responses. In inorganic dielectrics, substantial research has been performed on the role of the dielectric interface, [67][68][69] showing that the positions of molecules at the interface impact the dielectric response. In Figure 3b we show the pertinence of ordering effects by calculating the local static and optical dielectric response in a five-layer slab of chlorobenzene.…”

Section: Dielectric Behaviormentioning

confidence: 99%

Emergent Properties in Locally Ordered Molecular Materials

Jackson

Savoie

Reuter

et al. 2014

Israel Journal of Chemistry

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The two classic structural classifications of solid matter, crystalline and amorphous, are quite useful for inorganic solids, from antimony trichloride to zinc dibromide and beyond. However, for many molecular materials, especially those based on components containing ten or more non‐hydrogen atoms, ordered single crystals are less common, and intermediate structures that are neither amorphous nor crystalline frequently dominate. Herein, we discuss several situations in which there is local (or partial) ordering in such molecular materials. These materials go beyond the standard concepts concerning polymers and must account for imperfect but substantial local ordering, such as that caused by weak intermolecular interactions (e.g., π stacking, H‐bonding, and/or dispersion forces). This local ordering has important implications for, and applications in, materials properties: we specifically consider dielectric response, electron transport, and exciton transfer. Finally, we discuss the fundamental importance of the effective dimensionality of partially ordered domains in molecular materials.

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First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces

Cited by 29 publications

References 39 publications

Microscopic modeling of the dielectric properties of silicon nitride

Microscopic modeling of the dielectric properties of silicon nitride

Ultrathin limit and dead-layer effects in local polarization switching of BiFeO3

Emergent Properties in Locally Ordered Molecular Materials

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