Dielectric response of BaZrO3/BaTiO3 superlattice

We use the first-principles-based molecular dynamic approach to simulate dipolar dynamics of BaZrO3/BaTiO3 superlattice, and obtain its dielectric response. The dielectric response is decomposed into its compositional, as well as the in-plane and out-of-plane parts, which are then discussed in the context of chemical ordering of Zr/Ti ions. We reveal that, while the in-plane dielectric response of BaZrO3/BaTiO3 superlattice also shows dispersion over probing frequency, it shall not be categorized as relaxor.

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Identification of Two-Dimensional Layered Dielectrics from First Principles

10.21203/rs.3.rs-152905/v1 ◽

2021 ◽

Author(s):

Mehrdad Rostami Osanloo ◽

Maarten Van de Put ◽

Ali Saadat ◽

William Vandenberghe

Keyword(s):

First Principles ◽

Dielectric Response ◽

Gate Dielectrics ◽

Oxide Thickness ◽

Two Dimensional ◽

Leakage Currents ◽

Transistor Channel ◽

Out Of Plane ◽

Layered Dielectrics ◽

Optical Dielectric

Abstract Two-dimensional (2D) van der Waals (vdW) materials promise ideal electrostatic control of charge carrier flow in a channel free of surface roughness or defects. To realize this ideal, good vdW dielectrics are needed in addition to the well explored channel materials. We study the dielectric properties of 32 easily exfoliable vdW materials using first principles methods. Specifically, we calculate the static and optical dielectric response of the monolayer and bulk form. In monolayers, we discover a strong out-of-plane response in GeClF (10.99), LaOBr (13.20), LaOCl (55.80) and PbClF (15.17), while the in-plane dielectric response is strong in BiOCl, PbClF, and TlF, ranging from 64.86 to 98.37. To assess their potential as gate dielectrics, we calculate the bandgap and electron affinity, and estimate the leakage current through the dielectric. We discover seven monolayer 2D dielectrics that promise to outperform bulk HfO2: LaOBr, LaOCl, CaHI, SrBrF, SrHBr, SrHI, and TlF with lower leakage currents at a significantly reduced equivalent oxide thickness. Of these, LaOBr and LaOCl are the most promising and our findings motivate the growth and exfoliation of rare-earth oxyhalides for their use as vdW dielectrics on vdW transistor channel materials.

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In-plane versus out-of-plane dielectric response in the thin-film relaxorPb(Sc1∕2Ta1∕2)O3

Physical Review B ◽

10.1103/physrevb.73.214112 ◽

2006 ◽

Vol 73 (21) ◽

Cited By ~ 10

Author(s):

K. Brinkman ◽

A. Tagantsev ◽

V. Sherman ◽

D. Su ◽

N. Setter

Keyword(s):

Thin Film ◽

Dielectric Response ◽

Out Of Plane ◽

Plane Versus

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First-Principles Calculation of Dielectric Response in Molecule-Based Materials

Journal of the American Chemical Society ◽

10.1021/ja401904d ◽

2013 ◽

Vol 135 (26) ◽

pp. 9753-9759 ◽

Cited By ~ 18

Author(s):

Henry M. Heitzer ◽

Tobin J. Marks ◽

Mark A. Ratner

Keyword(s):

First Principles ◽

Dielectric Response ◽

First Principles Calculation

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First-Principles Predictions of Out-of-Plane Group IV and V Dimers as High-Symmetry, High-Spin Defects in Hexagonal Boron Nitride

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c16988 ◽

2021 ◽

Author(s):

Jooyong Bhang ◽

He Ma ◽

Donggyu Yim ◽

Giulia Galli ◽

Hosung Seo

Keyword(s):

Boron Nitride ◽

High Spin ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Group Iv ◽

High Symmetry ◽

Out Of Plane ◽

Plane Group

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Large polarization and dielectric response in epitaxial SrZrO3 films

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07881d ◽

2016 ◽

Vol 18 (11) ◽

pp. 7680-7687 ◽

Cited By ~ 7

Author(s):

Hao Tian ◽

Ai-Jie Mao ◽

Hong Jian Zhao ◽

Yingqi Cui ◽

Hui Li ◽

...

Keyword(s):

Thin Films ◽

Dielectric Properties ◽

First Principles ◽

Dielectric Response ◽

Misfit Strain ◽

First Principles Calculations

First-principles calculations are performed to investigate the ferroelectric and dielectric properties of (001) epitaxial SrZrO3 thin films under misfit strain.

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