Functionalization of ZnO surfaces with organic molecules

The understanding of the interaction of organic species with inorganic surfaces and nanostructures constitutes a step forward in the development of novel hybrid devices, such as sensors and solar cells. In this work the structural and electronic properties of clean and defective ZnO non-polar surfaces modified with acetic acid have been investigated by using the self-consistent charge density-functional based tight-binding method (SCC-DFTB). In particular, the adsorption of acetic acid, the role of surface defects and the relevant mechanisms acting on surface stabilization are discussed.