Elastic properties of 1T-MX₂, two-dimensional transition metal dichalcogenides = Đặc trưng đàn hồi của các tấm vật liệu hai chiều dạng 1T-MX₂ (Transition metal dichacogenides)

Abstract

This work studies elastic properties of 53 transition metal dichalcogenides IT-MX₂, sheets using molecular dynamics finite element method with valence force field potential. Beside pristine structure, missing atom defects sheets are investigated. It is found that Young's modulus, shear modulus, and Poisson's ratio of IT-MX₂, square shaped sheets saw an increase as its dimension increase. However, the figures nearly remain unchanged with the square sheets being larger than 160x160 A. The results also show that the Young's modulus and Poisson's ratio of IT-MX, square sheets are nearly isotropic in the zigzag and armchair direction. NiO₂, sheet possess the highest Young's modulus of 165.5 N/m while TeTe₂, have the lowest one of 29.2 N/m in the armchair direction. With missing atom defective sheets, the Young's modulus and shear modulus reduce by 26.2% and 47.4%, respectively, as percentage of defect incline to 10%. Our findings are good information for application of IT-MX, in future.