Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study

Wang, C. C.; Pilania, Ghanshyam; Ramprasad, Rampi

doi:10.1103/physrevb.87.035103

Cited by 32 publications

(40 citation statements)

References 44 publications

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“…Toward that end, we explore the compounds of Group 14 elements (C, Si, Ge, Sn, Pb) in terms of their crystal structures, chemical coordination, electronic and dielectric properties [3][4][5] (which would be a fair measure of the electronic and dipolar polarizability of the system). Structure-property investigations were conducted for a number of compounds with the formula unit XY 2 , where X is one of the Group 14 elements and Y is either H or a halogen (Cl, F).…”

Section: Introductionmentioning

confidence: 99%

Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design

2014

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Being in the group with the most diverse set of properties among all in the periodic table, the Group 14 elements (C, Si, Ge, Sn, and Pb) are particularly interesting candidates for structure-property investigation. Motivated by the need to create new insulators for energy storage and electronics applications, we study a few compounds based on Group 14 elements in this work, namely the dihydrides, dichlorides, and difluorides. Using density functional theory (DFT) calculations, we establish patterns in their properties, including favored coordination chemistry, stability, electronic structure, and dielectric behavior. While a coordination number (CN) of 4 is commonly associated with Group 14 elements, there is a significant deviation from it down the group, with CNs as high as 7 and 8 common in Pb. Further, there is an increase in the relative stability of the ?2 oxidation state as opposed to ?4 when we go from C to Pb, a direct consequence of which is the existence of the di-compounds of C and Si as polymers, whereas the compounds of Ge, Sn, and Pb are strictly 3D crystalline solids. The coordination chemistries are further linked with the band gaps and dielectric constants (divided into two components: the electronic part and the ionic part) of these compounds. We also see that the more stable difluorides and dichlorides have large band gaps and small electronic dielectric constants, and most of the Ge and Sn compounds have remarkably large ionic dielectric constants by virtue of having polar and more flexible bonds. The staggering variation in properties displayed by these parent compounds offers opportunities for designing derivative materials with a desired combination of properties.

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Section: Introductionmentioning

confidence: 99%

Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design

2014

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“…Supplementary Table 1). Density functional theory (DFT) computations were performed to determine the optimal 1D structure of each of these systems, followed by the estimation of the electronic and ionic contributions to the dielectric constant by a combination of density functional perturbation theory (DFPT) and effective medium theory 28,29 .…”

Section: Resultsmentioning

confidence: 99%

“…The latter approach is critical as it allows us to estimate the dielectric constant of a macroscopic polymer based just on its 1D structure, as explained previously 28,29 .…”

Section: Resultsmentioning

confidence: 99%

“…In a combinatorial and exhaustive manner, each block in the polymer backbone was allowed to be one of the following units: -CH 2 -, -NH-, -C( ¼ O)-, -C 6 H 4 -(benzene), -C 4 H 2 S-(thiophene), -C( ¼ S)-or -O-, which are commonly seen in polymer backbones 29,46,47 . The scheme results in 267 symmetry unique cases.…”

Section: Methodsmentioning

confidence: 99%

“…The dielectric permittivity of the isolated polymer chains placed in a large supercell was first computed within the DFPT 48,49 formalism, which includes contributions from the polymer as well as from the surrounding vacuum region of the supercell. Next, treating the supercell as a vacuum-polymer composite, effective medium theory 50 was used to estimate the dielectric constant of just the polymer chains using methods described recently 28,29 .…”

Section: Methodsmentioning

confidence: 99%

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Rational design of all organic polymer dielectrics

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To date, trial and error strategies guided by intuition have dominated the identification of materials suitable for a specific application. We are entering a data-rich, modelling-driven era where such Edisonian approaches are gradually being replaced by rational strategies, which couple predictions from advanced computational screening with targeted experimental synthesis and validation. Here, consistent with this emerging paradigm, we propose a strategy of hierarchical modelling with successive downselection stages to accelerate the identification of polymer dielectrics that have the potential to surpass 'standard' materials for a given application. Successful synthesis and testing of some of the most promising identified polymers and the measured attractive dielectric properties (which are in quantitative agreement with predictions) strongly supports the proposed approach to material selection.

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Polymer Dielectrics for Capacitor Application

Nasreen

Treich

Baczkowski

et al. 2017

Kirk-Othmer Encyclopedia of Chemical Technology

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Dielectric materials are a class of materials that are polarized under an electric field. Typically, highly polarizable, or high dielectric materials are used in energy storage applications such as a capacitor. Materials that have high dielectric constant, low dielectric loss, and high breakdown strength, have high energy density. Other important criteria for choosing a dielectric candidate include good thermal and mechanical stability. For their ease of processability and light weight applications, many polymer dielectrics are currently used commercially. Moreover, research to discover new materials to meet growing demand for lighter and more efficient materials has been ongoing. This article provides information on the basic principles of a capacitor, what makes a good dielectric material for capacitor energy storage applications, common dielectric polymers and their properties, as well as the exploration of next generation dielectric materials. Finally, an examination of current efforts to explore new dielectric materials and how they can be further tuned with the help of theoretical computations and experimental validation, are discussed.

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Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study

Cited by 32 publications

References 44 publications

Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design

Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design

Rational design of all organic polymer dielectrics

Polymer Dielectrics for Capacitor Application

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