Molecular dynamics simulations of gallium nitride nanosheets under uniaxial and biaxial tensile loads

Abstract

Molecular dynamics (MD) simulations are employed to study the elastic properties of gallium nitride (GaN) nanosheets. Young’s and bulk moduli of GaN nanosheets with different side lengths and height/width ratio are obtained. Besides, the configuration of the nanosheet at different strains is represented until the fracture initiation and final fracture are observed. It is seen that the zigzag nanosheets have larger elastic moduli than armchair ones with the same sizes. Moreover, increasing the length size of the nanosheets results in decreasing Young’s modulus. Bulk moduli of GaN nanosheets are also obtained by applying biaxial loading on all edges. It is seen that under the biaxial tensile force, the fracture is initiated at the nanosheet corners and is continued toward the nanosheet center. A nonlinear relation between the bulk modulus and nanosheet size is observed.