Thermal strain engineering of mechanical properties in Si-based hybrid sheets via molecular dynamics simulations

The mechanical properties of pristine and defective Si-based hybrid sheets are studied using molecular dynamics calculations for a temperature ranging from 100 to 800 K, in conjunction with a variable strain rate. When increasing temperature, the melting phase of the hybrids occurs from the solid to the liquid phase, while the increase in the strain rate enhances their elastic parameters. The absence of plastic stage reveals that the fracture pattern is brittle in these 2D materials. Under the uniaxial loading, the systems stretch, resulting in the failure of the crystalline skeletons that lose their rigidity with anisotropic behavior observed only for SiC. In defective hybrids, the point defects reduce the values of fracture strength and strain without affecting the brittle behavior of the sheets. The results impart that coupling high temperature to SiC material offers new possibilities for MEMS devices, whereas SiGe is a promising candidate for microelectronic devices.