Welcome to the website of the Computational Materials Physics Group of Shuxia Tao. We are a part of the Center for Computational Energy Research (CCER), a joint initiative between the Department of the Applied Physics of the Eindhoven University of Technology (TU/e) and Dutch Institute for Fundamental Energy Research (DIFFER). We combine electronic-structure calculations with multi-scale methods to study materials in the solid state for energy applications. The material properties we are interested in include optoelectronic properties, thermodynamics, and chemical kinetics. The ultimate goal of our research is to understand and guide experimental research to accelerate the development of low-cost and sustainable materials for energy applications.
The first force fields for mixed halide perovskites
On Angewandte Chemie, Junke shows Na improves emission of SnPb alloyed perovskite QDs.
On Advanced Materials, Lei discovers Cs, Rb improve stability of perovskite LEDs.
Haibo Xue proves that several smaller ions make room for a large one in perovskite lattices.
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.
Congratulations to Chidozie Onwudinanti for his first-author paper on Nanomaterials.
Published on Advanced Materials, we reveal small alkali ions stabilize perovskite solar cells.
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