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 QDs

Stabilizing perovskite QDs

Perovskites come in all shapes and sizes and perovskite quantum dots (QDs) are one particular form with great potential. Their unique combination of characteristics leads to improved phase stability and increased theoretical photoluminescence quantum yield (PLQY)...
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...
Force fields for perovskites

Force fields for perovskites

In collaboration with Juan Anta (UPO) and Sofia Calero (TU/e), Vicent has recently developed a set of classical force fields for mixed perovskites: mixed halide perovskites. This work is recently accepted for publication by Journal of Materials Chemistry A....