A Computational Study of Aspects of ZnO Nanorod Film Electro-Crystallisation

A new generation of material technologies is being produced by tuning the properties of an existing material through control of the size and shape on the nanoscale. Zinc oxide is an excellent candidate for such an approach due to its possession of a plethora of useful properties, both mechanical and electronic, and a fantastically rich family of morphologies accessible on the nanoscale. A more detailed control over the nano-structure of these materials requires a more detailed understanding of the events that control the growth. We have undertaken computational studies of the electrodeposition of zinc oxide nano-rod films to open up and improve the understanding of the pathways, and events that facilitate the controlled selection of desired structures and therefore properties. We have applied methods that span vastly different scales to provide insight on the continuum and atomistic regimes. Specifically, we have developed a macroscopic transport model to track the evolution of crystallite shape, surrounding concentration distributions, and electric field variation. The macroscopic view is complemented with a classical description of crystal growth, in which we obtain the key parameters using quantum mechanical calculations.