Zinc Oxide Properties Under Different Conditions of Pressure and Temperatures a Molecular Dynamics Simulation

Zinc oxide semiconductor is a promised material due to its properties between the ionic and covalent bands. In this work, we investigate molecular dynamics and dl_poly_4 software to analyze the banding behavior under the effect of pressures and temperatures. Our system is composed of 2916 atoms in a simulation box of 9x9x9 dimensions. The range of pressure is 0-200GPa and for temperature is 300-3000K, we will study the variation of the distance between ZnO atoms. Our results are in agreement with the available data due to no more information under previous conditions. This result is very important in nanoscale and macroscale, especially in the industry field and geophysics.

Author(s): Y. Chergui

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