报告摘要：

Metal halide perovskites have attracted enormous attention in the scientific community in recent years. This attention has been drawn by breakthroughs in perovskite optoelectronics, mainly in photovoltaics and LEDs. Although there has been great progress in their use in optoelectronics, fundamentally understanding this class of materials is still challenging, in particular the interplay of several physical and chemical processes. Many fundamental questions are left unanswered, such as what makes them unique/excellent semiconductors; how to tune their optoelectronic properties; why some compositions are more stable than others; the consequence of their chemical instability on their optoelectronic properties; and how to stabilize them.  We, the Computational Materials Physics Group, focus on addressing such questions using computer simulations and theoretical analyses based on the laws of Quantum Mechanics. In this talk, I will highlight our recent progress and give an outlook of our next challenges with a discussion of future strategy along this line of research.

报告人简介：

Shuxia Tao is Assistant Professor of Computational Materials Physics at the Center for Computational Energy Research, Applied Physics, Eindhoven University of Technology (TU/e), the Netherlands. With a Physical Chemistry background from Nankai University in China, Shuxia Tao started her PhD in 2007 at Department of Chemical Engineering and Chemistry, TU/e, the Netherlands. There she learnt Computational Materials Science and earned her PhD in 2011 with a thesis on hydrogen storage in metal hydrides for battery applications. After a short career break to care for her children, from 2013 to 2016, she worked as a post-doctoral researcher at NWO physics institute NIKHEF for computational materials design for photodetectors. Since 2016, with two prestigious personal grants, Tao is leading her research group Computational Materials Physics, focusing on the emerging and highly interdisciplinary field of perovskite solar cells. Since then, she has made original and significant contribution in the fundamental understanding the electronic structure of the metal halide perovskites as well as improving the stability of the perovskite solar cells, featured in prestigious journals as such Nature Energy, Nature Communications, and Advanced Materials and Advanced Functional Materials.  

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