STRUCTURAL EVOLUTION OF GaN 2D MATERIALS: INSIGHTS FROM MOLECULAR DYNAMICS STUDY

Abstract

In this paper, molecular dynamics simulation is applied to investigate the structural evolution of 2D GaN materials using Stillinger – Weber interaction potential at 0 GPa. We have applied periodic boundary conditions to x and y directions. The process of structural evolution is analyzed via the total energy per atom, heat capacity, radial distribution function, distribution of coordination number, bond length, size of ring and atomic visualization, respectively. Our observations show that the phase transition is a first-order transition. Simulated results indicate that the melting temperature of the model is equal of 3760  K. To see the correctness of the built models, the results of the present work are compared with the previous experimental and simulation data. The results indicated that the simulated total energy per atom, heat capacity, radial distribution function, distribution of coordination number and bond length are in good agreement with the experimental and other simulation data.