MLFF for perovskites

MLFF for perovskites

Halide perovskites have captivated scientific interest due to their exceptional optoelectronic properties and potential in next-generation energy applications. However, their propensity for instability poses significant challenges for practical use. Defects dynamics...
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...
Reactive force field

Reactive force field

Following eleven months of hard work, Mike has successfully defended his Master thesis on the 22 of February and received mark of 9.5. During these months, Mike focused on the development of a reactive force field (ReaxFF) for metal halide perovskites, in...
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...
Stabilizing perovskite LEDs

Stabilizing perovskite LEDs

Light emitting diodes (LEDs) are one of the many possible applications for metal halide perovskites. Despite their many advantages, the well-known instability issue persists in these devices, with the ion migration being a major cause of degradation. Inspired by the...
Understanding crystallization

Understanding crystallization

Together with our experimental collaboration Prof. Xinhui Lu (the Chinese University of Hong Kong), Haibo Xue studied the impact of the crystallization kinetics on the quality of the perovskite films. By combining in-situ X-ray scattering (GIWAXS) and DFT...