Assistant Professor

Shuxia Tao

A fascinating aspect of my work is exploring the nature of materials at the atomic scale, discovering new functionalities of well-known materials and designing new materials for desired properties.

Group / Unit
Center for Computational Energy Research
Department / Section
Applied Physics
Floor / room

Research Profile

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 Materials 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 Materials 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. More details of Shuxia's research can be found at her group site:

Academic Background

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. There she learnt the art of Computational Materials Science and obtained 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, in 2013, she worked as a post-doctoral researcher at NWO Physics Institute NIikhef for computational materials design for photodetectors. With two prestigious personal grants, Computational Science for Energy Research tenure track grant in 2016 and NWO START-UP grant in 2019, she established her own research, Computational Materials Physics, which focuses on the devolepment of multiscale computational methods and their application in energy research at the Center for Computational Energy Research, Applied Physics, TU/e.

Educational Activities

  • Computational materials science

Ancillary Activities

  • Editorial Board Memmber, Scientific Reports