Identification of high-dielectric constant compounds from statistical design

Abstract

The discovery of high-dielectric materials is crucial to increasing the efficiency of electronic devices and batteries. Here, we report three previously unexplored materials with very high dielectric constants (69 < ϵ < 101) and large band gaps (2.9 < Eg(eV) < 5.5) obtained by screening materials databases using statistical optimization algorithms aided by artificial neural networks (ANN). Two of these new dielectrics are mixed-anion compounds (Eu5SiCl6O4 and HoClO) and are shown to be thermodynamically stable against common semiconductors via phase diagram analysis. We also uncovered four other materials with relatively large dielectric constants (20 < ϵ < 40) and band gaps (2.3 < Eg(eV) < 2.7). While the ANN training-data are obtained from the Materials Project, the search-space consists of materials from the Open Quantum Materials Database (OQMD)—demonstrating a successful implementation of cross-database materials design. Overall, we report the dielectric properties of 17 materials calculated using ab initio calculations, that were selected in our design workflow. The dielectric materials with high-dielectric properties predicted in this work open up further experimental research opportunities.

Using Jupyter Tools to Design an Interactive Textbook to Guide Undergraduate Research in Materials Informatics

“…Students used this DFT-generated data to train ML models to predict a material’s dielectric constant (κ) and then used the ML model, along with other criteria of their choosing, to screen for the “best” high-κ dielectric material for nanoscale transistors. This research question is an active area of research , with documented impact for the microelectronics industry. , The content also aligned well with the two other modules in the summer research internship, which shows how a modular design can be flexibly sequenced with other curricula, consistent with the recommendations of other educators. ,, All files are freely available on GitHub under a Creative Commons Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) license, and the textbook is hosted for free on GitHub Pages . GitHub Pages was chosen for its simplicity and flexibility, and step-by-step instructions for hosting Jupyter Books on a variety of platforms can be found in the documentation…”

Lightweight, Self-Poled, Flexible Piezoelectric Tungsten Disulfide Quantum Dots-Reinforced PVDF-HFP-Based Nanogenerator

“…C and ε r are the capacitance and dielectric constant, respectively. 56 The variation of dielectric constant with the frequency of pristine PVDF-HFP and WS 2 QDs-reinforced PVDF-HFP nanocomposites at room temperature is shown in Figure 10. The When the applied ac frequency is increased, the electric dipoles present in the samples are unable to cope up with the speedy differences of the applied electric field, resulting in no dispersion being observed and the dielectric constant decreasing with frequency.…”

“…C and ε r are the capacitance and dielectric constant, respectively. 56 The variation of dielectric constant with the frequency of pristine PVDF-HFP and WS 2 QDs-reinforced PVDF-HFP nanocomposites at room temperature is shown in Figure 10. The WS 2 QDs-reinforced PVDF-HFP nanocomposite shows a high dielectric constant (ε′) of 30 at 100 Hz frequency, whereas the PVDF-HFP thin film exhibited a low dielectric constant of 8 at the same frequency.…”

“…The dielectric constant (ε) was calculated using the following well-known formula. where ε 0 , d , and A are the permittivity of free space, thickness, and area of the sample, respectively. C and ε r are the capacitance and dielectric constant, respectively . The variation of dielectric constant with the frequency of pristine PVDF-HFP and WS 2 QDs-reinforced PVDF-HFP nanocomposites at room temperature is shown in Figure .…”

Synergistic Effect of Fluorination and Molecular Orientational Order on the Dielectric Properties of Low-κ Liquid Crystal Polymer Films

“…Conventionally, inorganic materials such as aluminum-, silicon-, or transition-metal-based materials have been widely exploited. Despite being mechanically robust and electronically active, high dielectric properties, manufacturing costs, and complexity proved a significant obstacle for the next generation. − Similarly, organic materials such as epoxy resin have been extensively used yet manifest relatively high dielectric constant ( D k = 3.2–3.6) and high dielectric loss ( D f = 0.01–0.03), making them unsuitable substrate materials for ultrahigh frequency . In this respect, polymer materials have attracted significant attention due to their low dielectric properties, enabling signal transmission without latency and minimizing signal loss in the high-frequency band of 28 GHz and above.…”