By Dr. Ari Paavo Seitsonen, Research Engineer at École Normale Supérieure, Paris, France.
The continuous miniaturization, emergence of the practical realization of nanostructures and the isolation of single-sheet graphene layers in 2005 has lead to a vast interest in the two-dimensional materials. First devices
appearing, it has become obvious that there is a large variety of materials that could remain stable enough in a layered, single-layer geometry, such as the transition metal dichalcogenide monolayers.
While the real-world realization is being carried out, it is of interest to reproduce the experimental findings and to predict other potential candidates using atomic-scale theories and computer simulations. We shall present an overview of the modelling of these materials and their interaction with substrates using accurate electronic-structure calculations, usually the density functional theory. We demonstrate the power of these methods, with examples from hexagonal boron nitride (h-BN), silicene, germanene, phosphorene, boronene, among others. We also discuss the challenges remaining, such as an accurate and reliable description of the van der Waals interactions. We make a connection to experiments wherever possible, sometimes being in a position to judge the reliability of different probing methods.
Dr. Ari Paavo SEITSONEN is working on the computational modelling of material, in particular surface, interface and liquid systems. He applies density functional theory-based approaches to study dynamics, electronic and geometry structure of substances such as water, self-assembled and atomically thin layers on metallic substrates. He did his PhD while staying at the Fritz-Haber Institute in Berlin, and was a post-doctoral fellow in Rome, Bavaria, Stuttgart and Ticino with Michele Parrinello, and University of Zurich with Jürg Hutter until beginning at the Centre National de la Recherche Scientifique (CNRS) in 2005 at the Université Pierre et Marie Curie. From 2014 he is at the Ecole Normale Supérieure.