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.
Congratulations Jose Manuel Vicent Luna for your first publication on perovskites!
This work marks the first important step towards large scale MD simulations of mixed perovskites because (i) previous force fields were mostly focusing on only one particular perovskite composition and (ii) the possibility to model mixed compositions is necessary since they are the most relevant to optimize the optical band gap and the stability of the metal halide perovskites for optoeletronic applications. Future work and breakthrough in developing transferable force fields are (i) extending the mixed halide anion to mixed cation compositions and (ii) Reactive force fields that allow to simulate not only the ionic dynamics but also the chemical reactions relevant for the degradation of the perovskites. Both are important for optimizing the efficiency and improving the stability of perovskite solar cells.