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.
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.
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.
On Advanced Functional Materials, Haibo proves that smaller ions make room for a large one.
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 Dozie for his paper on Nanomaterials detailing the story of H, Ru and Sn .
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