Atomistic insights into mechanical and thermal properties of stanene with defects

Stanene, two-dimensional, graphene-like buckled honeycomb structure, has been deemed as a potential material for the next generation nano-electronics application. In electronic applications, the materials are subjected to both thermal and mechanical loadings. In addition, structural defects are inevitable during synthesis of nano-materials. Therefore, it is essential to study the mechanical and thermal properties of stanene with various structural defects. We investigated the effects of point vacancy, bivacancy and Stone-Wales defects on tensile response and thermal transport of single-layer bulk stanene sheets using classical molecular dynamics (MD) simulations. MEAM potential is used to describe the inter-atomic forces in order to predict the properties of the stanene adequately. We probed the deformation process of defective bulk stanene by applying uniaxial tensile loading. Our study suggests that tensile strength and elastic modulus of stanene decrease with the increment of defect concentrations. Moreover, stanene sheet with Stone-Wales defect shows less in-plane stiffness to the loading. Using non-equilibrium molecular dynamics (NEMD) method, we found that, the phonon thermal conductivity of stanene is highly sensitive to defect concentrations. Only 0.1% of defect concentrations result in about 40% reduction in thermal conductivity. To elucidate the underlying mechanism responsible for this reduction, vibrational density of states (vDOS) are calculated. Overall, our reported results provide an insight into the effect of defects in mechanical and thermal properties of defective bulk stanene and will facilitate further tailoring of the design of stanene based nanoelectronics device.