Nanofilm versus Bulk Polymorphism in Wurtzite Materials

Abstract

We generate a wide range of hexagonal sheet-based ZnO polymorphs inspired by enumeration of their characteristic underlying nets. Evaluating the bulk and nanofilm stabilities of these structures with ab initio calculations allows for an unprecedented overview of (nano)polymorphism in wurtzite materials. We find a rich low energy nanofilm polymorphism with a totally distinct stability ordering to that in the bulk. From this general basis we provide new insights into structural transitions observed during epitaxial growth and predictions for nanofilm stability with varying strain or thickness.