If you made any changes in Pure these will be visible here soon.

Personal profile


"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."


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.
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. 

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.

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Research Output 2006 2019

  • 401 Citations
  • 28 Article
  • 12 Conference contribution
  • 1 Phd Thesis 1 (Research TU/e / Graduation TU/e)
14 Citations

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense

Tao, S., Cao, X. & Bobbert, P. A., 1 Dec 2017, In : Scientific Reports. 7, 1, 9 p., 14386

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
Metal halides
Discrete Fourier transforms
Electronic structure
Energy gap
Electronic properties
1 Citations

Stabilizing lead-free all-inorganic tin halide Perovskites by ion exchange

Jiang, J., Onwudinanti, C., Hatton, R. A., Bobbert, P. A. & Tao, S., 2018, In : Journal of Physical Chemistry C. 122, 31, p. 17660-17667

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
Ion exchange
6 Citations

Interstitial occupancy by extrinsic alkali cations in Perovskites and its impact on ion migration

Cao, J., Tao, S. X., Bobbert, P. A., Wong, C-P. & Zhao, N., 2018, In : Advanced Materials. 30, 9 p., 1707350

Research output: Contribution to journalArticleAcademicpeer-review

Positive ions

Cs1−xRbxSnI3 light harvesting semiconductors for perovskite photovoltaics

Marshall, K. P., Tao, S., Walker, M., Cook, D. S., Lloyd-Hughes, J., Varagnolo, S., Wijesekara, A., Walker, D., Walton, R. I. & Hatton, R. A., 13 Jun 2018, In : Materials Chemistry Frontiers. 8, p. 1515-1522 8 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
ITO (semiconductors)
open circuit voltage
ionization potentials
absorption spectroscopy
5 Citations

Unravelling light-induced degradation of layered perovskite crystals and design of efficient encapsulation for improved photostability

Fang, H. H., Yang, J., Tao, S. X., Adjokatse, S., Kamminga, M., Ye, J., Blake, G., Even, J. & Loi, M., 2018, In : Advanced Functional Materials. 28, 21, 11 p., 1800305

Research output: Contribution to journalArticleAcademicpeer-review

Open Access


Computational Sciences for Energy Research tenure track grant

Shuxia Tao (Recipient), 2016

Recognition: NWOOtherScientific


Shuxia Tao (Recipient), 6 Feb 2019

Recognition: NWOSTART-UPScientific

Density functional theory

Best Master Thesis

Shuxia Tao (Recipient), 2007

Recognition: OtherCareer, activity or publication related prizes (lifetime, best paper, poster etc.)Scientific


Activities 2018 2018

  • 1 Editorial activity

Scientific Reports (Journal)

Shuxia Tao (Editorial board member)
Jun 2018 → …

Activity: Publication peer-review and editorial work typesEditorial activityScientific