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
N1 - Publisher Copyright:
© 2023 by the authors.
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 -