Single-layer ferromagnetic and piezoelectric CoAsS with pentagonal structure

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Single-layer pentagonal materials are an emerging family of two-dimensional (2D) materials that could exhibit novel properties due to the building blocks being pentagons instead of hexagons as in numerous 2D materials. Based on our recently predicted single-layer pentagonal CoS2 that is an antiferromagnetic (AFM) semiconductor, we replace two S atoms by As atoms in a unit cell to form single-layer pentagonal CoAsS. The resulting single-layer material is dynamically stable according to the phonon calculations. We find two drastic changes in the properties of single-layer pentagonal CoAsS in comparison with those of CoS2. First, we find a magnetic transition from the AFM to FM ordering. We understand that the transition is caused by the lower electronegativity of As atoms, leading to the weakened bridging roles on the superexchange interactions between Co ions. Single-layer pentagonal CoAsS also shows significantly stronger magnetocrystalline anisotropy energy due to stronger spin-orbit coupling. We additionally perform Monte Carlo simulations to calculate the Curie temperature of single-layer pentagonal CoAsS and the predicted Curie temperature is 95 K. Second, we find that single-layer pentagonal CoAsS exhibits piezoelectricity, which is absent in single-layer pentagonal CoS2 due to its center of symmetry. The computed piezoelectric coefficients are also sizable. The rare coexistence of FM ordering and piezoelectricity makes single-layer pentagonal CoAsS a promising multifunctional 2D material.

Original languageEnglish (US)
Article number011101
JournalAPL Materials
Volume7
Issue number1
DOIs
StatePublished - Jan 1 2019

Fingerprint

Piezoelectricity
Curie temperature
Atoms
Magnetocrystalline anisotropy
Electronegativity
Orbits
Ions
Semiconductor materials
Monte Carlo simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)

Cite this

Single-layer ferromagnetic and piezoelectric CoAsS with pentagonal structure. / Liu, Lei; Zhuang, Houlong.

In: APL Materials, Vol. 7, No. 1, 011101, 01.01.2019.

Research output: Contribution to journalArticle

@article{e7401b4612af41b68382b7ed2fba9412,
title = "Single-layer ferromagnetic and piezoelectric CoAsS with pentagonal structure",
abstract = "Single-layer pentagonal materials are an emerging family of two-dimensional (2D) materials that could exhibit novel properties due to the building blocks being pentagons instead of hexagons as in numerous 2D materials. Based on our recently predicted single-layer pentagonal CoS2 that is an antiferromagnetic (AFM) semiconductor, we replace two S atoms by As atoms in a unit cell to form single-layer pentagonal CoAsS. The resulting single-layer material is dynamically stable according to the phonon calculations. We find two drastic changes in the properties of single-layer pentagonal CoAsS in comparison with those of CoS2. First, we find a magnetic transition from the AFM to FM ordering. We understand that the transition is caused by the lower electronegativity of As atoms, leading to the weakened bridging roles on the superexchange interactions between Co ions. Single-layer pentagonal CoAsS also shows significantly stronger magnetocrystalline anisotropy energy due to stronger spin-orbit coupling. We additionally perform Monte Carlo simulations to calculate the Curie temperature of single-layer pentagonal CoAsS and the predicted Curie temperature is 95 K. Second, we find that single-layer pentagonal CoAsS exhibits piezoelectricity, which is absent in single-layer pentagonal CoS2 due to its center of symmetry. The computed piezoelectric coefficients are also sizable. The rare coexistence of FM ordering and piezoelectricity makes single-layer pentagonal CoAsS a promising multifunctional 2D material.",
author = "Lei Liu and Houlong Zhuang",
year = "2019",
month = "1",
day = "1",
doi = "10.1063/1.5079867",
language = "English (US)",
volume = "7",
journal = "APL Materials",
issn = "2166-532X",
publisher = "American Institute of Physics Publising LLC",
number = "1",

}

TY - JOUR

T1 - Single-layer ferromagnetic and piezoelectric CoAsS with pentagonal structure

AU - Liu, Lei

AU - Zhuang, Houlong

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Single-layer pentagonal materials are an emerging family of two-dimensional (2D) materials that could exhibit novel properties due to the building blocks being pentagons instead of hexagons as in numerous 2D materials. Based on our recently predicted single-layer pentagonal CoS2 that is an antiferromagnetic (AFM) semiconductor, we replace two S atoms by As atoms in a unit cell to form single-layer pentagonal CoAsS. The resulting single-layer material is dynamically stable according to the phonon calculations. We find two drastic changes in the properties of single-layer pentagonal CoAsS in comparison with those of CoS2. First, we find a magnetic transition from the AFM to FM ordering. We understand that the transition is caused by the lower electronegativity of As atoms, leading to the weakened bridging roles on the superexchange interactions between Co ions. Single-layer pentagonal CoAsS also shows significantly stronger magnetocrystalline anisotropy energy due to stronger spin-orbit coupling. We additionally perform Monte Carlo simulations to calculate the Curie temperature of single-layer pentagonal CoAsS and the predicted Curie temperature is 95 K. Second, we find that single-layer pentagonal CoAsS exhibits piezoelectricity, which is absent in single-layer pentagonal CoS2 due to its center of symmetry. The computed piezoelectric coefficients are also sizable. The rare coexistence of FM ordering and piezoelectricity makes single-layer pentagonal CoAsS a promising multifunctional 2D material.

AB - Single-layer pentagonal materials are an emerging family of two-dimensional (2D) materials that could exhibit novel properties due to the building blocks being pentagons instead of hexagons as in numerous 2D materials. Based on our recently predicted single-layer pentagonal CoS2 that is an antiferromagnetic (AFM) semiconductor, we replace two S atoms by As atoms in a unit cell to form single-layer pentagonal CoAsS. The resulting single-layer material is dynamically stable according to the phonon calculations. We find two drastic changes in the properties of single-layer pentagonal CoAsS in comparison with those of CoS2. First, we find a magnetic transition from the AFM to FM ordering. We understand that the transition is caused by the lower electronegativity of As atoms, leading to the weakened bridging roles on the superexchange interactions between Co ions. Single-layer pentagonal CoAsS also shows significantly stronger magnetocrystalline anisotropy energy due to stronger spin-orbit coupling. We additionally perform Monte Carlo simulations to calculate the Curie temperature of single-layer pentagonal CoAsS and the predicted Curie temperature is 95 K. Second, we find that single-layer pentagonal CoAsS exhibits piezoelectricity, which is absent in single-layer pentagonal CoS2 due to its center of symmetry. The computed piezoelectric coefficients are also sizable. The rare coexistence of FM ordering and piezoelectricity makes single-layer pentagonal CoAsS a promising multifunctional 2D material.

UR - http://www.scopus.com/inward/record.url?scp=85060129253&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85060129253&partnerID=8YFLogxK

U2 - 10.1063/1.5079867

DO - 10.1063/1.5079867

M3 - Article

VL - 7

JO - APL Materials

JF - APL Materials

SN - 2166-532X

IS - 1

M1 - 011101

ER -