Atomic-level stress and induced growth of wurtzite zinc oxide using molecular dynamics simulation

Abstract

Molecular dynamics is used to simulate the film growth process of zinc oxide (ZnO) deposited on a ZnO substrate. In the work, the Buckingham-type interatomic potential is modelled to describe the interaction of Zn–O atoms. The effects of incident energy and substrate temperature on the layer coverage function, radial distribution function and residual stress are investigated. Results show that the crystal growth of the deposition film is a symmetric wurtzite lattice along the [0 0 0 1] direction due to charge transformation. Epitaxial-like growth only occurs at very low incident energies, while the intermixing process could start from an incident energy of 3 eV. The average stress of the Zn layer is a compressive stress that is close to zero. However, the average mean biaxial stress and the normal stress of the O layer are −4.49 GPa and −3.07 GPa, respectively. The simulation results are compared with experimental results available in the literature.