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.
On ACS Applied Energy Materials, Junke studied the origin of phase instability of halide perovskites.
On Advanced Materials, Haibo studys the impact of crystallization kinetics on the final quality and morphology of the perovskite film.
On Physical Review Materials, Sofia shows alkali halides tune energy level of NiO from -3.1 to 1.6 eV.
On Joule, Zehua reveals the mechanisms of light induced phase segregation of mixed perovskites.
On Advanced Materials, Mike shows ultrathin perovskites and MoS2 form novel heterostructures.
Vicent published the first set of transferable force fields for mixed perovskites on J. Mater. Chem. A.
The absolute energy levels of 18 metal halide perovskites published on Nature Communications.
Our article NaF improving the stability of perovskite solar cells published on Nature Energy.
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