First-principles investigation of superlattices of 2D materials

First-principles investigation of superlattices of 2D materials

Internship Description

The aim of the project is to develop basic insight into the properties of superlattices consisting of 2D materials by first-principles calculations (density functional theory; Boltzmann transport; non-equilibrium Green’s function approach). In general, superlattices are of interest in the field of thermoelectrics, because they give access to designing the phonon scattering and therefore to influencing the thermal transport. Stacking of 2D materials in addition modifies the electronic states at the Fermi level and thus has the potential to enhance the figure of merit. The question of  ion absorption in superlattices is of key importance for battery applications. Because of their high surface-to-volume ratio, 2D materials are intensively studied for various kinds of sensors, while superlattices so far have been considered only rarely in this context. ​​​​

Faculty Name

Udo Schwingenschlogl

Field of Study

Computational Materials Science​