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

YQ Wu and Y Hong and JC Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 577 (2024).

DOI: 10.1007/s00339-024-07739-6

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.

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