Refined DFTB for perovskites

Refined DFTB for perovskites

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...

Vicent published first paper on DFTB method for halide perovskites

On Journal of Chemical Information and Modelling, Vicent recently show DFTB method, in particular GFN1-x originally developed by Grimme et al , is very promising in predicting the the structures and electronic properties of halide perovskites. The method perfectly...

Congratulations to Hans and Allard

Congratulations to our bachelor students Hans and Allard for their successfully completion of  their bachelor end projects. Hans worked on the DFT study on the reactivities of perovskite precursors with electron transport layer SnO2 and he has gained important...
Theory of phase separation

Theory of phase separation

With the tunability of perovskites through compositional alloying being one of their most attractive properties, the photoinstability arising from the mixing is a very serious drawback. Specifically, in mixed halide perovskites a light induced halide segregation is...