Shuxia Tao is Assistant Professor at the Center for Computational Energy Research (CCER) in the Department of Applied Physics. Since early 2018, she has led the research line of Computational Material Design for Novel Photovoltaics. Her research interests lie in the development and application of atomistic computational methods in the area of novel solar cell technologies. A key feature of all novel solar cell technologies is their highly interdisciplinary nature, at the intersection of chemistry, physics, and materials science. Computational Material Science is a powerful way to study the interplay of the chemistry and physics of materials, providing new insights into the relation of the atomistic details of materials with their solar cell performances. Tao’s research focuses on nanostructured solar cells and perovskite solar cells. For nanostructured solar cells, she combines Density Functional Theory and Monte Carlo methods to study the relation of material properties with device performance. Here she explores novel properties of well-known materials with nanostructures. For perovskite solar cells, she applies Density Functional Theory and Molecular Dynamics towards understanding the photo-physics and photo-chemistry of the materials, optimizing materials for better optoelectronic properties and improved stability, and discovering new materials for lead-free perovskite solar cells.
With a Master’s degree in Physical Chemistry at Nankai University in China, Shuxia Tao started her PhD in 2007 at Department of Chemical Engineering and Chemistry, TU/e. There she learnt the art of Computational Material Science and obtained her PhD in 2011 with a thesis on hydrogen storage in metal hydrides for fuel battery applications. After a short career break to care for her children, in 2013, she worked as a post-doctoral researcher at NWO Physics Institute NIKHEF for computational material design for photodetectors. After receiving a prestigious Computational Science for Energy Research tenure track grant in 2016, she established her own research line on Computational Material Design for Novel Photovoltaics at the Center for Computational Energy Research, Applied Physics, TU/e.
Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 methodScientific Reports (2017)
Stabilizing lead-free all-inorganic tin halide Perovskites by ion exchangeJournal of Physical Chemistry C (2018)
Interstitial occupancy by extrinsic alkali cations in Perovskites and its impact on ion migrationAdvanced Materials (2018)
Cs1−xRbxSnI3 light harvesting semiconductors for perovskite photovoltaicsMaterials Chemistry Frontiers (2018)
Unravelling light-induced degradation of layered perovskite crystals and design of efficient encapsulation for improved photostabilityAdvanced Functional Materials (2018)
- Bachelor final project (15 ECTS)
- Computational materials science
- Bachelor final project (10ECTS)
- Bachelor final project extension general
- Editorial Board Memmber, Scientific Reports