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.
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Student opportunities
We are constantly looking for enthusiastic and bright researchers at all levels (BSc, MSc and PhD and Postdoctoral). A few examples of available projects are given here.
We also invite motivated students to discuss with the PI Shuxia Tao and our group members for the latest research projects as the field of perovskite solar cells develops fast and new exciting research questions emerge quickly.
The courses we offer are 3MN200: Computational Materials Science and 3DEX0: Physics of New Energy.
Meet some of our Researchers
Recent Publications
Our most recent peer reviewed publications
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Mixing I and Br in Inorganic Perovskites
Journal of Physical Chemistry C (2024) -
Highly Luminescent Phase-Stable Hybrid Manganese Halides for Efficient X-ray Imaging
Crystal Growth and Design (2024) -
Alcohol-based adsorption heat pumps using hydrophobic metal-organic frameworks
Journal of Materials Chemistry A (2024) -
Complete Suppression of Phase Segregation in Mixed-Halide Perovskite Nanocrystals under Periodic Heating
Advanced Materials (2024) -
Halide homogenization for low energy loss in 2-eV-bandgap perovskites and increased efficiency in all-perovskite triple-junction solar cells
Nature Energy (2024)
Contact
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Visiting address
Cascade, room 3.12De Zaale5612 AJ EindhovenNetherlands -
Visiting address
Cascade, room 3.12De Zaale5612 AJ EindhovenNetherlands -
Postal address
Department of Applied PhysicsP.O. Box 5135600 MB EinhovenNetherlands -
Postal address
Department of Applied PhysicsP.O. Box 5135600 MB EinhovenNetherlands -
Teamlead
Teamleads.x.tao@ tue.nl