Recently, monolayer
silicon germanide (SiGe), a newly explored
buckled honeycomb configuration of silicon and germanium, is predicted
to be a promising nanomaterial for next-generation nanoelectromechanical
systems (NEMS) due to its intriguing electronic, optical, and piezoelectric
properties. In the NEMS applications, the structure is subjected to
uniaxial tensile mechanical loading, and the investigation of the
mechanical behaviors is of fundamental importance to ensure structural
stability. Here, we systematically explored the uniaxial tensile mechanical
properties of 2D-SiGe through molecular dynamics simulations. The
effects of temperature ranges from 300 to 1000 K and vacancy defects,
for instance, point and bi vacancy, for both armchair and zigzag orientations
of 2D-SiGe were investigated. In addition, the influence of system
areas and strain rates on the stress–strain performance of
2D-SiGe has also been studied. With the increase in temperature and
vacancy concentration, the mechanical properties of 2D-SiGe show decreasing
behavior for both orientations and the armchair chirality shows superior
mechanical strength to the zigzag direction due to its bonding characteristics.
A phase transformation-induced second linearly elastic region was
observed at large deformation strain, leading to an anomalous stress–strain
behavior in the zigzag direction. At 300 K temperature, we obtained
a fracture stress of ∼94.83 GPa and an elastic modulus of ∼388.7
GPa along the armchair direction, which are about ∼3.17 and
∼2.83% higher than the zigzag-oriented fracture strength and
elastic modulus. Moreover, because of the strong regularity interruption
effect, the point vacancy shows the largest decrease in fracture strength,
elastic modulus, and fracture strain compared to the bi vacancy defects
for both armchair and zigzag orientations. Area and strain rate investigations
reveal that 2D-SiGe is less susceptible to the system area and strain
rate. These findings provide a deep insight into controlling the tensile
mechanical behavior of 2D-SiGe for its applications in next-generation
NEMS and nanodevices.