Synergistic DFT and FEM study of stanene nanosheet mechanics: Morse potential coefficients and beyond

Abstract

This study employs density functional theory calculations to analyze the structural and mechanical properties of stanene nanosheets (SnNs), including elastic moduli, Poisson’s ratio, and plastic behavior under various loads. Parameters of the Morse potential function governing stanene atom interactions are explored. The nanosheets demonstrate isotropic behavior with minimal discrepancy in Young’s modulus between armchair and zigzag directions. Additionally, a progressive finite element method investigates fracture mechanics, simulating the mechanical response using a modified Morse potential function. The nonlinear stress–strain relationships for both pristine and defective armchair and zigzag stanene nanosheets are elucidated, revealing brittle behavior and slightly higher mechanical properties in armchair stanene. Single-vacancy defects significantly impact mechanical properties of stanene, while Stone–Wales defects have negligible effects. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024.