Computational Materials Physics

The Computational Materials Physics group of Shuxia Tao works on the understanding of the process-structure-property-performance relationship of materials for energy applications. To do this, we develop and use multiscale methods, combining quantum methods e.g. Density Functional Theory with classical methods e.g. Molecular Dynamics, to study the complex interplay of chemistry and physics of materials at the nanoscale.

Simulating materials one atom at a time

We use Density Functional Theory based multiscale computer simulations to design materials for energy application. Our main focus is perovskite solar cells. Perovskite solar cells have emerged as one of the most promising photovoltaic technologies because of their potentially higher efficiency and lower cost than Si ones. The one remaining challenge is the long-term stability. The state-of-the-art cells are only stable for hundreds of hours. Ion migration as well as chemical reactions are key processes causing degradation. All the above processes are triggered and accelerated by the presence of intrinsic defects in the perovskite and extrinsic device operation stress, such as, thermal stress, light excitation and electrical bias.

Meet some of our Researchers

Associate Professor

Shuxia Tao

Postdoc

Mike Pols

Recent Publications

Our most recent peer reviewed publications

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