Investigation of vacancy defects and temperature effects on the GaN bombarding with argon atoms: Molecular dynamics simulation

Highlights: • Ideal GaN structure has larger mechanical stability under Ar atomic bombardment rather than defected one. • By adding the vacancy defect to the GaN matrix, the number of argon atoms deposited in this structure increases. • Maximum rate of Ar atoms deposition in GaN matrix occurs at 60° atomic bombarding angle. • Mechanical strength of GaN matrix under Ar atomic bombardment decreases as the matrix temperature increases. In this work, molecular dynamics (MD) approach was performed in order to study the vacancy defect and temperature effects of GaN under Ar atomic bombardment (AB). In our computational study, the interatomic forces of nanostructures are based on Lennard-Jones and Tersoff force-fields. The results show that the vacancy defect of atomic structures is an important factor in AB procedure and the ideal matrix shows the maximum mechanical strength after Ar AB. In this structure, the final number of Ga and N atoms missing is smaller than defected matrix at T = 300 K. Furthermore, the effects of matrix temperature on dynamical manner of samples were investigated. MD calculations show that by temperature increasing from T = 300 K to T = 350 K, the GaN structure atom missing increases and so the atomic mechanical stability decreases in this procedure. Numerically, by a 50 K increase in the temperature of GaN atoms, the number of atoms missing in this structure increases by 54.