Comparative study of the empirical interatomic potentials and density-functional simulations of divacancy and hexavacancy in silicon

► The comparison between SW, Tersoff (T3), EDIP and DFT is performed for divacancy and hexavacancy. ► The limitations and validities of the three classical potentials are discussed. ► It is found that SW should be the best potential to describe V2 and V6.