Correlating core-level shifts and structure of zinc-oxide surfaces

Because they crucially impact parameters of direct relevance for the performance of zinc-oxide (ZnO) based applications and devices, atomistic details of the ZnO surface structure have received appreciable attention over the past decades. Numerous studies have shown that it critically depends on preparation procedures, necessitating a thorough surface characterization for a truly knowledge-based improvement of, e.g., ZnO-based opto-electronic devices. Here, we present the results of a comprehensive theoretical study on the core-level shifts of various ZnO surface reconstructions with the aim of enabling structure-and stoichiometry determination from one of the most widely available surface-analytic methods, that is, X-ray photoelectron spectroscopy. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim