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Among two-dimensional (2D) materials, transition metal dichalcogenides (TMDs)stand out for their remarkable electronic, optical, and chemical properties. Inaddition to being variable bandgap semiconductor materials, the atomic thinnessprovides flexibility to TMDs. Therefore, understanding the physical propertiesof TMDs for applications in flexible and wearable devices is crucial. Despitethe growing enthusiasm surrounding two-dimensional transition metaldichalcogenides (TMDs), our understanding of the mechanical characteristics ofmolybdenum ditelluride (MoTe$_2$) remains limited. The mechanical properties ofMoTe$_2$ deteriorate in the presence of pre-existing cracks or vacancy defects,which are very common in grown TMDs. In this study, the fracture properties andcrack propagation of monolayer molybdenum ditelluride (MoTe$_2$) sheetscontaining pre-existing triangular cracks with various vertex angles areinvestigated by performing molecular dynamics (MD) simulations of uniaxial andbiaxial tensile loading. Due to pre-crack length, angle, and perimetervariations, monolayer MoTe$_2$ with pre-existing cracks underwent considerablechanges in Young's modulus, tensile strength, fracture toughness, and fracturestrain values. We have found that the pre-cracked MoTe$_2$ is more brittle thanits pristine counterpart. Regulated alteration of pre-crack angle underconstant simulation conditions improved the uniaxial mechanical properties.Similarly, regulated alteration of the perimeter of the pre-crack resulted inimproved biaxial mechanical properties. This study contributes to thefoundational knowledge for advanced design strategies involving strainengineering in MoTe$_2$ and other similar transition metal dichalcogenides.

Effect of Triangular Pre-Cracks on the Mechanical Behavior of 2D MoTe$_2$: A Molecular Dynamics Study