A density functional study on the mechanical properties of metal-free two-dimensional polymer graphitic Carbon-Nitride

Successful synthesis of the stable metal-free two-dimensional polymer graphitic carbon-nitride with remarkable properties has made it as one of the most promising nanostructures in many novel nanodevices, especially photocatalytic ones. Understanding the mechanical properties of nanostructures is of crucial importance. Thus, this study employs density functional theory (DFT) to obtain the mechanical properties of graphene-like graphitic carbon-nitride (g-C3N4) nanosheets such as Young’s, bulk and shear moduli and Poisson’s ratio. Based on the results, Young’s, bulk and shear moduli of this nanosheet are lower than those of graphene and hexagonal boron-nitride sheet. Besides, it is observed that the values of the aforementioned properties for graphene-like g-C3N4 nanosheets are higher than those of porous graphene and SiC. It is further observed that the Poisson’s ratio of graphene-like g-C3N4 nanosheets is lower than those of any similar two-dimensional graphitic structures.