About us
The Computational Materials Physics Group of Shuxia Tao works on the understanding of the process-structure-property-performance relationship of solid-state materials for energy applications. We develop and use multiscale methods, combining quantum methods e.g. Density Functional Theory with classical methods such as Molecular Dynamics and Monte Carlo, to study the complex interplay of chemistry and physics of materials at the nanoscale. Currently, our main focus is perovskite solar cells. We are a part of Materials Simulation & Modelling at the Department of Applied Physics at Eindhoven University of Technology (TU/e) and a member of Center for Computational Energy Research.
Highlights
Stabilizing perovskite QDs
Junke discovers that Na doping stabilizes Sn-Pb perovskite QDs via strong binding with surface ligands on J. Mater. Chem. A.
Reactive force field
Mike successfully defended his master thesis for his work on reactive force field MD simulations of the degradation of perovskites.
Stabilizing perovskite LEDs
On Nature Communications, Sofia shows PAAI long-chain molecule improves operation lifetime of perovskite LEDs.
Understanding crystallization
On Advanced Materials, Haibo studies the impact of crystallization kinetics on the final quality and morphology of the perovskite films.
The perovskite and the sun
On Joule, Zehua reveals the mechanisms of light induced phase segregation of mixed perovskites.
Force fields for perovskites
Vicent published the first set of transferable force fields for mixed perovskites on J. Mater. Chem. A.
The absolute energy levels
The absolute energy levels of 18 halide perovskites is published on Nature Communications.
Fluoride protects perovskite PV
Our article NaF improving the stability of perovskite solar cells is published on Nature Energy.
For more news, please click here