Dependence of the ZrO2 growth on the crystal orientation: growth simulations and magnetron sputtering

The growth of crystalline ZrO2 is studied by a combined approach of atom-by-atom growth simulations, high-power impulse magnetron sputtering and conventional pulsed magnetron sputtering. We focus on the energy of arriving atoms of various elements, and investigate how does it affect the growth of ZrO2 crystals of various orientations. The results are correlated with quantities such as surface energy and horizontal periodicity of individual orientations. Simulations show that the growth of orientations characterized by high surface energy and short horizontal period, (001) in the first place, requires higher energy delivered by arriving atoms, and that the energy is more effectively delivered by heavy Zr than by light O. Experiments confirm that the relative preference of such orientations increases with increasing substrate bias voltage, increasing concentration of ions which are subsequently accelerated by the bias voltage, and synchronization of the pulsed bias voltage with the arrival of heavy Zr+ ions. The results are important for the preparation of crystalline ZrO2 of various orientations for various technological applications, and the fundamental reasons behind them make them relevant also for the growth of other crystalline materials.

Automated summary

The growth of crystalline ZrO2 is influenced by the energy of arriving atoms, with higher energy Zr atoms being more effective in promoting the growth of (001) orientation. Experimental results show that substrate bias voltage, ion concentration, and synchronization of pulsed bias voltage with heavy Zr+ ion arrival all play a role in the preference for certain orientations, which is important for technological applications.