A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer

Qing Peng; Chao Liang; Wei Ji; Suvranu De

doi:10.1016/j.commatsci.2012.10.019

A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer

Qing Peng^*, Chao Liang, Wei Ji, Suvranu De

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

71 Scopus citations

Abstract

We investigate the mechanical properties, including high order elastic constants, of the graphene-like hexagonal zinc oxide monolayer (g-ZnO) using first-principles calculations based on density-functional theory. Compared to the graphene-like hexagonal boron nitride monolayer (g-BN), g-ZnO is much softer, with 17% in-plane stiffness and 36%, 33%, and 33% ultimate strengths in armchair, zigzag, and biaxial strains respectively. However, g-ZnO has a larger Poisson's ratio, 0.667, about three times that of g-BN. It was found that the g-ZnO also sustains much smaller strains before the rupture. We obtained the second, third, fourth, and fifth order elastic constants for a rigorous continuum description of the elastic response of g-ZnO. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson's ratio monotonically decreases with increasing pressure.

Original language	English
Pages (from-to)	320-324
Number of pages	5
Journal	Computational Materials Science
Volume	68
DOIs	https://doi.org/10.1016/j.commatsci.2012.10.019
State	Published - Feb 2013
Externally published	Yes

Bibliographical note

Funding Information:
The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # BRBAA08-C-2-0130, the U.S. Nuclear Regulatory Commission Faculty Development Program under contract # NRC-38-08-950, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant # DE-NE0000325.

Keywords

2D materials
Density functional theory
High order elastic constants
Honeycomb structure
Mechanical properties
g-ZnO

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2012.10.019

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title = "A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer",

abstract = "We investigate the mechanical properties, including high order elastic constants, of the graphene-like hexagonal zinc oxide monolayer (g-ZnO) using first-principles calculations based on density-functional theory. Compared to the graphene-like hexagonal boron nitride monolayer (g-BN), g-ZnO is much softer, with 17\% in-plane stiffness and 36\%, 33\%, and 33\% ultimate strengths in armchair, zigzag, and biaxial strains respectively. However, g-ZnO has a larger Poisson's ratio, 0.667, about three times that of g-BN. It was found that the g-ZnO also sustains much smaller strains before the rupture. We obtained the second, third, fourth, and fifth order elastic constants for a rigorous continuum description of the elastic response of g-ZnO. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson's ratio monotonically decreases with increasing pressure.",

keywords = "2D materials, Density functional theory, High order elastic constants, Honeycomb structure, Mechanical properties, g-ZnO",

author = "Qing Peng and Chao Liang and Wei Ji and Suvranu De",

note = "Funding Information: The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant \# BRBAA08-C-2-0130, the U.S. Nuclear Regulatory Commission Faculty Development Program under contract \# NRC-38-08-950, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant \# DE-NE0000325.",

year = "2013",

month = feb,

doi = "10.1016/j.commatsci.2012.10.019",

language = "English",

volume = "68",

pages = "320--324",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

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T1 - A first principles investigation of the mechanical properties of g-ZnO

T2 - The graphene-like hexagonal zinc oxide monolayer

AU - Peng, Qing

AU - Liang, Chao

AU - Ji, Wei

AU - De, Suvranu

N1 - Funding Information: The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # BRBAA08-C-2-0130, the U.S. Nuclear Regulatory Commission Faculty Development Program under contract # NRC-38-08-950, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant # DE-NE0000325.

PY - 2013/2

Y1 - 2013/2

N2 - We investigate the mechanical properties, including high order elastic constants, of the graphene-like hexagonal zinc oxide monolayer (g-ZnO) using first-principles calculations based on density-functional theory. Compared to the graphene-like hexagonal boron nitride monolayer (g-BN), g-ZnO is much softer, with 17% in-plane stiffness and 36%, 33%, and 33% ultimate strengths in armchair, zigzag, and biaxial strains respectively. However, g-ZnO has a larger Poisson's ratio, 0.667, about three times that of g-BN. It was found that the g-ZnO also sustains much smaller strains before the rupture. We obtained the second, third, fourth, and fifth order elastic constants for a rigorous continuum description of the elastic response of g-ZnO. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson's ratio monotonically decreases with increasing pressure.

AB - We investigate the mechanical properties, including high order elastic constants, of the graphene-like hexagonal zinc oxide monolayer (g-ZnO) using first-principles calculations based on density-functional theory. Compared to the graphene-like hexagonal boron nitride monolayer (g-BN), g-ZnO is much softer, with 17% in-plane stiffness and 36%, 33%, and 33% ultimate strengths in armchair, zigzag, and biaxial strains respectively. However, g-ZnO has a larger Poisson's ratio, 0.667, about three times that of g-BN. It was found that the g-ZnO also sustains much smaller strains before the rupture. We obtained the second, third, fourth, and fifth order elastic constants for a rigorous continuum description of the elastic response of g-ZnO. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson's ratio monotonically decreases with increasing pressure.

KW - 2D materials

KW - Density functional theory

KW - High order elastic constants

KW - Honeycomb structure

KW - Mechanical properties

KW - g-ZnO

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U2 - 10.1016/j.commatsci.2012.10.019

DO - 10.1016/j.commatsci.2012.10.019

M3 - Article

AN - SCOPUS:84870724971

SN - 0927-0256

VL - 68

SP - 320

EP - 324

JO - Computational Materials Science

JF - Computational Materials Science

ER -

A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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