Chapter 8 - Energy landscapes of pure and doped ZnO: from bulk crystals to nanostructures

Abstract

This book chapter provides a comprehensive overview of research on the energy landscapes of zinc oxide (ZnO), one of the most investigated materials, due to its great variety of technological and industrial applications. Thus, not only crystalline and bulk ZnO – both pure and doped – but also ZnO surfaces, monolayers, nanotubes, clusters, cluster-assembled materials, and ZnO nanostructures and nanomaterials in general are of great interest. In order to fully explore the energy landscape of ZnO on all length scales ranging from bulk, layers, and nanotubes to clusters, a broad range of landscape exploration methods has been employed in the literature, including, e.g., global optimisation for structure prediction using empirical potentials, local optimisation at the ab initio level, and the prescribed path algorithm, the threshold algorithm, and metashooting for the study of the barrier structures and transition regions of the landscapes of ZnO. As examples of such landscape investigations, doped and pure crystalline ZnO, as well as ZnO surfaces, clusters, and nanotubes will be discussed.