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

Reactive force field

Reactive force field

Mike defended his master thesis on reactive force field MD simulations of perovskites and the work is published on J. Phys. Chem. Lett.

Theory of phase separation

Theory of phase separation

Zehua developed a unified thermodynamic theory for the segregation of mixed halide perovskites, published on Nature Communications.

Stabilizing perovskite QDs

Stabilizing perovskite QDs

Junke discovers that Na doping stabilizes Sn-Pb perovskite QDs via strong binding with surface ligands on J. Mater. Chem. A.

Stabilizing perovskite LEDs

Stabilizing perovskite LEDs

On Nature Communications, Sofia shows PAAI long-chain molecule improves operation lifetime of perovskite LEDs.

Understanding crystallization

Understanding crystallization

On Advanced Materials, Haibo studies the impact of crystallization kinetics on the quality and the morphology of perovskite films.

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