Effects of point defects on the deformation behaviors of SlMoS2 nanosheets under tensile loading

Point defects are inevitable and particularly noticeable in chemically grown single-layer MoS2 (SLMoS2), but the influences of defects on the mechanical properties are still unknown. In this paper, molecular dynamics (MD) simulations are conducted to study the deformation behaviors of SLMoS2 nanosheets with defects under tensile loading and, the dependences of defect type and concentration, temperature, and strain rate are discussed. It is found that point defects might induce local stress concentration and cause early bond breaking. The results insignificantly reduced failure stress and strain, and it becomes more remarkable at higher defect concentration, temperature and strain rate.