Niobium oxide dihalides NbOX2

A new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity

Yinglu Jia, Min Zhao, Gaoyang Gou, Xiao C Zeng, Ju Li

Research output: Contribution to journalArticle

Abstract

Two-dimensional (2D) ferroelectric (FE) materials displaying spontaneous polarizations are promising candidates for miniaturized electronic and memory devices. However, stable FE orderings are only found in a small number of 2D materials by experiment so far. In the current work, based on high-throughput screening of a 2D van der Waals layered materials database and first-principles calculations, we demonstrate niobium oxide dihalides NbOX2 (X = Cl, Br and I), a group of experimentally synthesized yet underexplored van der Waals layered compounds, as a new family of 2D materials that simultaneously exhibit intrinsic in-plane ferroelectricity and antiferroelectricity. Similar to FE perovskite oxides, polar displacement of Nb cations relative to the center of the anion octahedral cage can lead to experimentally measurable FE polarizations up to 27 μC cm-2 in layered NbOX2. The presence of low-lying antiferroelectric (AFE) phases can effectively reduce the energy barrier associated with polarization switching, suggesting switchable ferroelectricity is experimentally achievable. In addition, the mechanism driving FE phase transitions in NbOX2 monolayers around Curie temperature TC is clearly revealed by our finite-temperature simulations. NbOCl2 monolayer is predicted to be a stable ferroelectric with TC above room temperature. Moreover, application of NbOBr2 and NbOI2 monolayers as 2D dielectric capacitors is further developed, where electrostatic energy storage of nearly 100% efficiency can be achieved in the 2D single-layer regime.

Original languageEnglish (US)
Pages (from-to)1113-1123
Number of pages11
JournalNanoscale Horizons
Volume4
Issue number5
DOIs
StatePublished - Sep 1 2019

Fingerprint

Antiferroelectricity
Niobium oxide
Ferroelectricity
Ferroelectric materials
Monolayers
Polarization
Energy barriers
Curie temperature
Perovskite
Energy storage
Oxides
Anions
Cations
Electrostatics
Screening
Capacitors
Negative ions
Phase transitions
Positive ions
Throughput

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Niobium oxide dihalides NbOX2 : A new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity. / Jia, Yinglu; Zhao, Min; Gou, Gaoyang; Zeng, Xiao C; Li, Ju.

In: Nanoscale Horizons, Vol. 4, No. 5, 01.09.2019, p. 1113-1123.

Research output: Contribution to journalArticle

@article{ad4f81a986ab409fba05d562d4799cbc,
title = "Niobium oxide dihalides NbOX2: A new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity",
abstract = "Two-dimensional (2D) ferroelectric (FE) materials displaying spontaneous polarizations are promising candidates for miniaturized electronic and memory devices. However, stable FE orderings are only found in a small number of 2D materials by experiment so far. In the current work, based on high-throughput screening of a 2D van der Waals layered materials database and first-principles calculations, we demonstrate niobium oxide dihalides NbOX2 (X = Cl, Br and I), a group of experimentally synthesized yet underexplored van der Waals layered compounds, as a new family of 2D materials that simultaneously exhibit intrinsic in-plane ferroelectricity and antiferroelectricity. Similar to FE perovskite oxides, polar displacement of Nb cations relative to the center of the anion octahedral cage can lead to experimentally measurable FE polarizations up to 27 μC cm-2 in layered NbOX2. The presence of low-lying antiferroelectric (AFE) phases can effectively reduce the energy barrier associated with polarization switching, suggesting switchable ferroelectricity is experimentally achievable. In addition, the mechanism driving FE phase transitions in NbOX2 monolayers around Curie temperature TC is clearly revealed by our finite-temperature simulations. NbOCl2 monolayer is predicted to be a stable ferroelectric with TC above room temperature. Moreover, application of NbOBr2 and NbOI2 monolayers as 2D dielectric capacitors is further developed, where electrostatic energy storage of nearly 100{\%} efficiency can be achieved in the 2D single-layer regime.",
author = "Yinglu Jia and Min Zhao and Gaoyang Gou and Zeng, {Xiao C} and Ju Li",
year = "2019",
month = "9",
day = "1",
doi = "10.1039/c9nh00208a",
language = "English (US)",
volume = "4",
pages = "1113--1123",
journal = "Nanoscale Horizons",
issn = "2055-6756",
publisher = "Royal Society of Chemistry",
number = "5",

}

TY - JOUR

T1 - Niobium oxide dihalides NbOX2

T2 - A new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity

AU - Jia, Yinglu

AU - Zhao, Min

AU - Gou, Gaoyang

AU - Zeng, Xiao C

AU - Li, Ju

PY - 2019/9/1

Y1 - 2019/9/1

N2 - Two-dimensional (2D) ferroelectric (FE) materials displaying spontaneous polarizations are promising candidates for miniaturized electronic and memory devices. However, stable FE orderings are only found in a small number of 2D materials by experiment so far. In the current work, based on high-throughput screening of a 2D van der Waals layered materials database and first-principles calculations, we demonstrate niobium oxide dihalides NbOX2 (X = Cl, Br and I), a group of experimentally synthesized yet underexplored van der Waals layered compounds, as a new family of 2D materials that simultaneously exhibit intrinsic in-plane ferroelectricity and antiferroelectricity. Similar to FE perovskite oxides, polar displacement of Nb cations relative to the center of the anion octahedral cage can lead to experimentally measurable FE polarizations up to 27 μC cm-2 in layered NbOX2. The presence of low-lying antiferroelectric (AFE) phases can effectively reduce the energy barrier associated with polarization switching, suggesting switchable ferroelectricity is experimentally achievable. In addition, the mechanism driving FE phase transitions in NbOX2 monolayers around Curie temperature TC is clearly revealed by our finite-temperature simulations. NbOCl2 monolayer is predicted to be a stable ferroelectric with TC above room temperature. Moreover, application of NbOBr2 and NbOI2 monolayers as 2D dielectric capacitors is further developed, where electrostatic energy storage of nearly 100% efficiency can be achieved in the 2D single-layer regime.

AB - Two-dimensional (2D) ferroelectric (FE) materials displaying spontaneous polarizations are promising candidates for miniaturized electronic and memory devices. However, stable FE orderings are only found in a small number of 2D materials by experiment so far. In the current work, based on high-throughput screening of a 2D van der Waals layered materials database and first-principles calculations, we demonstrate niobium oxide dihalides NbOX2 (X = Cl, Br and I), a group of experimentally synthesized yet underexplored van der Waals layered compounds, as a new family of 2D materials that simultaneously exhibit intrinsic in-plane ferroelectricity and antiferroelectricity. Similar to FE perovskite oxides, polar displacement of Nb cations relative to the center of the anion octahedral cage can lead to experimentally measurable FE polarizations up to 27 μC cm-2 in layered NbOX2. The presence of low-lying antiferroelectric (AFE) phases can effectively reduce the energy barrier associated with polarization switching, suggesting switchable ferroelectricity is experimentally achievable. In addition, the mechanism driving FE phase transitions in NbOX2 monolayers around Curie temperature TC is clearly revealed by our finite-temperature simulations. NbOCl2 monolayer is predicted to be a stable ferroelectric with TC above room temperature. Moreover, application of NbOBr2 and NbOI2 monolayers as 2D dielectric capacitors is further developed, where electrostatic energy storage of nearly 100% efficiency can be achieved in the 2D single-layer regime.

UR - http://www.scopus.com/inward/record.url?scp=85071161051&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85071161051&partnerID=8YFLogxK

U2 - 10.1039/c9nh00208a

DO - 10.1039/c9nh00208a

M3 - Article

VL - 4

SP - 1113

EP - 1123

JO - Nanoscale Horizons

JF - Nanoscale Horizons

SN - 2055-6756

IS - 5

ER -