Thin Films and Monolayers – Prediction, Modeling, and Experiments

Abstract

The development of new materials in an efficient fashion requires progress both in the computational search for promising targets and in the design of suitable synthesis routes by a combined effort of theory and experiment. This applies not only to bulk materials but also to low- dimensional systems such as thin films and monolayers. In this presentation, we will discuss some of the methodological features specific to the prediction and synthesis of (meta)stable (quasi)-low- dimensional systems, together with examples of structure prediction and modeling for crystalline and amorphous atom- and molecule-based monolayers and thin films. This is complemented by direct comparisons with experiments, and the discussion of additional thin film experiments that focus on new structural insights in seemingly completely understood systems like gallium and ZnO films.