Single-Layer MoS2: A Two-Dimensional Material with Negative Poisson’s Ratio
Source abstract
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 R3¯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.
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Research context
OpenAlex topics: MXene and MAX Phase Materials · 2D Materials and Applications · Cellular and Composite Structures
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Chemical Engineering, Northwest University, Xi’an 710069, China
Engineering Research Center of Alternative Energy Materials and Devices, Ministry of Education, Sichuan University, Chengdu 610065, China
Key Laboratory of Education Ministry for Modern Design and Rotor-Bearing System, Xi’an Jiaotong University, Xi’an 710049, China
School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore
Funding
National Natural Science Foundation of China · Preferential funding project for scientific and technological activities of overseas Chinese in Shaanxi Province · Center for High-Performance Computing of Northwestern Polytechnical University
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