Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio
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...
| Main Authors: | , , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/169596 |
| _version_ | 1811685441936556032 |
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| author | Zhu, Yucheng Cao, Xiaofei Tan, Yuan Wang, Yao Hu, Jun Li, Baotong Chen, Zhong |
| author2 | School of Materials Science and Engineering |
| author_facet | School of Materials Science and Engineering Zhu, Yucheng Cao, Xiaofei Tan, Yuan Wang, Yao Hu, Jun Li, Baotong Chen, Zhong |
| author_sort | Zhu, Yucheng |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T04:44:35Z |
| format | Journal Article |
| id | ntu-10356/169596 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:44:35Z |
| publishDate | 2023 |
| record_format | dspace |
| spelling | ntu-10356/1695962023-07-28T15:45:06Z Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio Zhu, Yucheng Cao, Xiaofei Tan, Yuan Wang, Yao Hu, Jun Li, Baotong Chen, Zhong School of Materials Science and Engineering Engineering::Materials Two-Dimensional Materials Elastic Constants 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. Published version Financial support was received from the National Natural Science Foundation of China (Grant Number 21676216); the Preferential Funding Project for Scientific and Technological Activities of Overseas Chinese in Shaanxi Province (Grant Number 2021008); and the Center for HighPerformance Computing of Northwestern Polytechnical University, China. 2023-07-25T06:58:46Z 2023-07-25T06:58:46Z 2023 Journal Article Zhu, Y., Cao, X., Tan, Y., Wang, Y., Hu, J., Li, B. & Chen, Z. (2023). Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio. Coatings, 13(2), 283-. https://dx.doi.org/10.3390/coatings13020283 2079-6412 https://hdl.handle.net/10356/169596 10.3390/coatings13020283 2-s2.0-85149063357 2 13 283 en Coatings © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). application/pdf |
| spellingShingle | Engineering::Materials Two-Dimensional Materials Elastic Constants Zhu, Yucheng Cao, Xiaofei Tan, Yuan Wang, Yao Hu, Jun Li, Baotong Chen, Zhong Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio |
| title | Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio |
| title_full | Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio |
| title_fullStr | Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio |
| title_full_unstemmed | Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio |
| title_short | Single-layer MoS₂: a two-dimensional material with negative Poisson’s ratio |
| title_sort | single layer mos₂ a two dimensional material with negative poisson s ratio |
| topic | Engineering::Materials Two-Dimensional Materials Elastic Constants |
| url | https://hdl.handle.net/10356/169596 |
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