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.
Junke discovers that Na doping stabilizes Sn-Pb perovskite QDs via strong binding with surface ligands on J. Mater. Chem. A.
Mike successfully defended his master thesis for his work on reactive force field MD simulations of the degradation of perovskites.
On Nature Communications, Sofia shows PAAI long-chain molecule improves operation lifetime of perovskite LEDs.
On Advanced Materials, Haibo studies the impact of crystallization kinetics on the final quality and morphology of the perovskite films.
On Joule, Zehua reveals the mechanisms of light induced phase segregation of mixed perovskites.
Vicent published the first set of transferable force fields for mixed perovskites on J. Mater. Chem. A.
The absolute energy levels of 18 halide perovskites is published on Nature Communications.
Our article NaF improving the stability of perovskite solar cells is published on Nature Energy.
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