“I use computer simulations to understand the interactions between photons, electrons and ions, elucidating their role in shaping the formation, functionality, and degradation of materials.”

Shuxia Tao is an Associate Professor of Computational Materials Physics in the Department of Applied Physics at TU/e. Her research focuses on developing and applying first-principles-based multiscale modeling methods to design novel semiconducting materials for energy applications. This interdisciplinary approach bridges quantum mechanical insights with macroscopic performance, enabling the design of advanced materials for energy conversion, storage, and transmission. 

The materials she investigates include, but are not limited to, halides, oxides, nitrides, and dichalcogenides. Within these material systems, she explores quantum phenomena such as emerging optoelectronic effects, chiral-induced spin selectivity (CISS), and spin electrochemistry (SEC). These materials are optimized for applications in optoelectronics (e.g., photovoltaics and LEDs), catalysis (e.g., photo-electrolysis and batteries), and spintronics (e.g., energy-efficient information processing). 

Shuxia Tao earned her master’s degree in Physical Chemistry from Nankai University in China before starting her PhD at TU/e in 2007 in the Department of Chemical Engineering and Chemistry. She completed her PhD in 2011, focusing on compuational materials design for batteries and fuel cells. After a brief career break to care for her children, she worked as a postdoctoral researcher at the NWO physics institute NIKHEF (Amsterdam) from 2013 to 2016, where she specialized in computational materials design for photodetectors. Since 2016, she has led the Computational Materials Physics Group in the Department of Applied Physics at TU/e, becoming an Assistant Professor in 2018 and an Associate Professor in 2023.

Shuxia has received several prestigious grants and awards, including the CSER Tenure Track Fellowship (2016), NWO START-UP (2019), NWO VIDI (2022), Aspasia (2023), NWO Open Competition M (2024), and ERC Consolidator (2024).

Her group is part of the Materials Simulation & Modelling (MSM) division and is affiliated with the Computational Center for Energy Research (CCER) and the Eindhoven Institute for Renewable Energy Systems (EIRES).  Shuxia is an Associate Editor for AI for Science (Institute of Physics Publishing) and Editorial Board Memeber of Applied Physics Letters. She also serves on committees in the national research communities of Nano, Quantum, and Materials Physics and is an active member of the Round Table Physics at NWO, the national research council. In these roles, she contributes to shaping the strategic research agenda for materials physics and computational (materials) science.