Mechanical properties of hexagonal and trigonal molybdenum ditelluride by molecular dynamics simulation

In the dynamic landscape of two-dimensional (2D) materials, transition metal dichalcogenides (TMDs) have distinguished themselves due to their multifaceted properties, suitable for the growing field of miniaturized electronics. Amongst TMDs, hexagonal and trigonal molybdenum ditelluride (h-MoTe₂ and t-MoTe₂) have drawn significant attention. This work investigates the mechanical attributes of h-MoTe₂ and t-MoTe₂ through molecular dynamics (MD) simulations, considering the effects of temperature, strain rate, and defect density. Our analysis discloses that fracture strain and strength in h-MoTe₂ exhibit higher resilience compared to t-MoTe₂ across varying conditions, with the zigzag direction displaying higher toughness in both materials. The temperature increment from 100 to 500 K results in a fracture strength reduction of up to 13.9% in h-MoTe₂ armchair orientation. Moreover, defect incorporation shows a significant impact, with a 5% defect density causing up to a 41.2% decline in fracture strength for the same orientation. Interestingly, the strain rate’s influence remains minimal, suggesting the materials’ inherent robustness to dynamic loading rates. These insights lay the groundwork for leveraging the mechanical potential of MoTe₂ in next-generation electronic device applications.