After 1 year’s hard work, Sander has successfully defended his Master thesis on the 14 of September and received mark of 9.5! Very well done and Congratulations, Sander.  

During this project, Sander worked on the refinement of  DFTB method for large scale simulations of halide perovskites, for which he collaborated closely with Vicent. In his thesis, Sander developed a set transferable parameters for mixed inorganic halide perovskites, which was validated against DFT and experiments. By using the new parameters, Sander studied the dynamical processes in mixed halide and nanosized structures and of these materials, and how their stability evolves with compositional and size changes. The work shows DFTB can be a powerful tool study complex behaviors of halide perovskites and provides the basis for expanding the parameter sets to a wider compositional space.   

The work is now summarized in a manuscript and is available here.

Phase diagrams of CsPbI3 and CsPbBr3 using GFN1-xTB-OPT (left) and from experiments (right)