Single-Layer MoS2: A Two-Dimensional Material with Negative Poisson’s Ratio

Yucheng Zhu; Xiaofei Cao; Yuan Tan; Yao Wang; Jun Hu; Baotong Li; Zhong Chen

doi:10.3390/coatings13020283

Single-Layer MoS₂: A Two-Dimensional Material with Negative Poisson’s Ratio

Yucheng Zhu
, Xiaofei Cao
, Yuan Tan
, Yao Wang
, Jun Hu
, Baotong Li
, Zhong Chen

School of Mechanical Engineering

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

15 Scopus citations

Abstract

Negative Poisson’s ratio (NPR) materials have broad applications such as heat dissipation, vibration damping, and energy absorption because of their designability, lightweight quality, and high strength ratio. Here, we use first-principles calculations to find a two-dimensional (2D) auxetic material (space group R (Formula presented.) m), which exhibits a maximum in-plane NPR of −0.0846 and a relatively low Young’s modulus in the planar directions. Calculations show that the NPR is mainly related to its unique zigzag structure and the strong interaction between the 4d orbital of Mo and the 3p orbital of S. In addition, molecular dynamics (MD) simulations show that the structure of this material is thermodynamically stable. Our study reveals that this layered MoS₂ can be a promising 2D NPR material for nanodevice applications.

Original language	English
Article number	283
Journal	Coatings
Volume	13
Issue number	2
DOIs	https://doi.org/10.3390/coatings13020283
State	Published - Feb 2023

Keywords

DFT
elastic constants
first-principles calculations
negative Poisson’s ratio
strong p-d orbital interactions
two-dimensional materials

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10.3390/coatings13020283

Cite this

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title = "Single-Layer MoS2: A Two-Dimensional Material with Negative Poisson{\textquoteright}s Ratio",

abstract = "Negative Poisson{\textquoteright}s ratio (NPR) materials have broad applications such as heat dissipation, vibration damping, and energy absorption because of their designability, lightweight quality, and high strength ratio. Here, we use first-principles calculations to find a two-dimensional (2D) auxetic material (space group R (Formula presented.) m), which exhibits a maximum in-plane NPR of −0.0846 and a relatively low Young{\textquoteright}s modulus in the planar directions. Calculations show that the NPR is mainly related to its unique zigzag structure and the strong interaction between the 4d orbital of Mo and the 3p orbital of S. In addition, molecular dynamics (MD) simulations show that the structure of this material is thermodynamically stable. Our study reveals that this layered MoS2 can be a promising 2D NPR material for nanodevice applications.",

keywords = "DFT, elastic constants, first-principles calculations, negative Poisson{\textquoteright}s ratio, strong p-d orbital interactions, two-dimensional materials",

author = "Yucheng Zhu and Xiaofei Cao and Yuan Tan and Yao Wang and Jun Hu and Baotong Li and Zhong Chen",

note = "Publisher Copyright: {\textcopyright} 2023 by the authors.",

year = "2023",

month = feb,

doi = "10.3390/coatings13020283",

language = "英语",

volume = "13",

journal = "Coatings",

issn = "2079-6412",

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TY - JOUR

T1 - Single-Layer MoS2

T2 - A Two-Dimensional Material with Negative Poisson’s Ratio

AU - Zhu, Yucheng

AU - Cao, Xiaofei

AU - Tan, Yuan

AU - Wang, Yao

AU - Hu, Jun

AU - Li, Baotong

AU - Chen, Zhong

PY - 2023/2

Y1 - 2023/2

N2 - Negative Poisson’s ratio (NPR) materials have broad applications such as heat dissipation, vibration damping, and energy absorption because of their designability, lightweight quality, and high strength ratio. Here, we use first-principles calculations to find a two-dimensional (2D) auxetic material (space group R (Formula presented.) m), which exhibits a maximum in-plane NPR of −0.0846 and a relatively low Young’s modulus in the planar directions. Calculations show that the NPR is mainly related to its unique zigzag structure and the strong interaction between the 4d orbital of Mo and the 3p orbital of S. In addition, molecular dynamics (MD) simulations show that the structure of this material is thermodynamically stable. Our study reveals that this layered MoS2 can be a promising 2D NPR material for nanodevice applications.

AB - Negative Poisson’s ratio (NPR) materials have broad applications such as heat dissipation, vibration damping, and energy absorption because of their designability, lightweight quality, and high strength ratio. Here, we use first-principles calculations to find a two-dimensional (2D) auxetic material (space group R (Formula presented.) m), which exhibits a maximum in-plane NPR of −0.0846 and a relatively low Young’s modulus in the planar directions. Calculations show that the NPR is mainly related to its unique zigzag structure and the strong interaction between the 4d orbital of Mo and the 3p orbital of S. In addition, molecular dynamics (MD) simulations show that the structure of this material is thermodynamically stable. Our study reveals that this layered MoS2 can be a promising 2D NPR material for nanodevice applications.

KW - DFT

KW - elastic constants

KW - first-principles calculations

KW - negative Poisson’s ratio

KW - strong p-d orbital interactions

KW - two-dimensional materials

UR - https://www.scopus.com/pages/publications/85149063357

U2 - 10.3390/coatings13020283

DO - 10.3390/coatings13020283

M3 - 文章

AN - SCOPUS:85149063357

SN - 2079-6412

VL - 13

JO - Coatings

JF - Coatings

IS - 2

M1 - 283

ER -

Single-Layer MoS₂: A Two-Dimensional Material with Negative Poisson’s Ratio

Abstract

Keywords

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