A first principles study on the mechanical properties of hexagonal zinc oxide sheets

• Elastic properties of ZnO sheets are studied based on the DFT.
• Young’s modulus, Poisson’s ratio, shear and bulk moduli of h-ZnO are calculated.
• A comparison is made between the elastic properties of h-ZnO and those of graphene.

In this article, a first principles investigation is conducted into the mechanical properties of hexagonal zinc oxide monolayer nanosheets (h-ZnO). The calculations are based on the density functional theory (DFT) within the generalized gradient approximation (GGA) and using the Perdew–Burke–Ernzerhof (PBE) exchange correlation. The elastic properties of h-ZnO including Young’s modulus, Poisson’s ratio, bulk and shear modulus are computed in the harmonic region. The calculated value of Poisson’s ratio is in good agreement with the one reported in the literature and higher than that of graphene. It is also found that Young’s, bulk and shear moduli of h-ZnO are smaller than those of graphene. The present results can be useful in the study of ZnO-based nanostructures.