Metal halide perovskites (AMX3) have attracted widespread attention over the recent years for their successful application as a semiconductor in high-efficiency solar cells. Due to the flexibility in the choice of the material’s constituents (A+ = MA+, FA+ or Cs+; B2+ = Pb2+, Sn2+; X- = I-, Br-, Cl-), the perovskites can show a range of interesting optoelectronic properties. Similarly, two-dimensional materials, which show distinct optoelectronic properties when compared to their bulk counterparts, have attracted lots of attention following the successful isolation of graphene in 2004. Transition metal dichalcogenides monolayers (TMDCs) are an example of a class of atomically thin semiconductors that, like the perovskites, have flexibility in their composition allowing for the tuning of their properties.

The aim of this project is to investigate and understand the behavior of heterostructures made from metal halide perovskites and TMDC monolayers. A first step would be the investigation of the properties of the materials themselves using density functional theory (DFT) calculations. When the individual materials are well understood, heterostructures are created and analyzed using DFT calculations as well.