Optics, Mechanics, and Energetics of Two-Dimensional MoS2 Nanostructures from a Theoretical Perspective

Nanostructures based on molybdenum disulfide (MoS2) are by far the most common and well-studied systems among two-dimensional (2D) semiconducting materials. Although still being characterized as a “promising material”, the catalytic activity of MoS2 nanostructures has been found and applications in lubrication processes are pursued. As exfoliation techniques have improved over the past years, monolayer MoS2 is easily at hand;thus, experimental studies on the electronic properties and the applicability of monolayer MoS2 are in scientific focus now, and some electronic devices based on MoS2 have been reported already. The improvement of atomic force microscopy additionally led to nanoindentation experiments, in which the exceptional mechanical properties of MoS2 could be confirmed. In this Account, we present results from density-functional based calculations on several MoS2-based nanostructures; we have chosen to follow several experimental routes focusing on several nanostructures and their specific properties.