Molecular dynamics simulation of oxidation growth of ZnO nanopillars

Y Gao and QY Fan and LY Wang and SC Sun and X Yu, COMPUTATIONAL MATERIALS SCIENCE, 219, 112008 (2023).

DOI: 10.1016/j.commatsci.2023.112008

Reactive molecular dynamics simulations have widely used in the oxidation, the decomposition and the chem-isorption of the various materials to reveal the atomistic processes. The formation of native defects in ZnO nanopillars have studied by the method of the reactive force field molecular dynamics during oxidation growth. Results indicate that the formed ZnO nanopillars have short-range order structure with lots of O vacancies. The deficiency of the O atoms is due to the formed ZnO on the surface suppressing the further diffusion of the O atoms. Moreover, increasing the oxidation temperature makes more O atoms react with Zn atoms and increases the diffusion distance of O atoms, which is easy to form ordering structure and epitaxial growth.

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