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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 of Computational Materials Physics at the Center for Computational Energy Research, Applied Physics, TU/e. Her research interests lie in the development and application of atomistic and multiscale computational methods in the area of novel solar energy conversion and storage technologies. A key feature of all novel solar energy 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 device performances. More details of Shuxia's research can be found at her group site: www.shuxiatao.com.

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 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.

With two prestigious personal grants, CSER tenure track grant in 2016 and NWO START-UP grant in 2019, she established her research group Computational Materials Physics at Department of Applied Physics, TU/e. Her research focuses on the devolepment of atomistic and multiscale computational methods and their application in energy applications.

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Research Output 2006 2019

  • 453 Citations
  • 31 Article
  • 13 Conference contribution
  • 1 Phd Thesis 1 (Research TU/e / Graduation TU/e)

Absolute energy level positions in tin- and lead-based halide perovskites

Tao, S., Schmidt, I., Brocks, G., Jiang, J., Tranca, I., Meerholz, K. & Olthof, S., 12 Jun 2019, In : Nature Communications. 10, 10 p., 2560

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
Optoelectronic devices
Electron energy levels

Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells

Li, N., Tao, S., Chen, Y., Niu, X., Onwudinanti, C. K., Hu, C., Qiu, Z., Xu, Z., Zheng, G., Wang, L., Li, L., Liu, H., Lun, Y., Hong, J., Wang, X., Liu, Y., Xie, H., Gao, Y., Bai, Y., Yang, S. & 3 othersBrocks, G., Chen, Q. & Zhou, H., 1 May 2019, In : Nature Energy. 4, 5, p. 408-415 10 p.

Research output: Contribution to journalArticleAcademicpeer-review

Negative ions
Positive ions
15 Citations (Scopus)

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

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

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
Positive ions
25 Citations (Scopus)

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

Efficient intraband hot carrier relaxation in Sn and Pb perovskite semiconductors mediated by strong electron-phonon coupling

Monti, M., Woolley, J. M., Staniforth, M., Wijesekara, A., Tao, S. X., Bandara, R. M. I., Jayawardena, I., Crocker, A., Griffin, E., Silva, S. R. P., Hatton, R. A. & Lloyd-Hughes, J., 27 Feb 2019, Ultrafast Phenomena and Nanophotonics XXIII. Betz, M. & Elezzabi, A. Y. (eds.). SPIE, 8 p. 109160M. (Proceedings of SPIE; vol. 10916)

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Hot carriers


Computational Sciences for Energy Research tenure track grant

Shuxia Tao (Recipient), 2016

Recognition: NWOOtherScientific

Solar cells
Density functional theory
Monte Carlo methods


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


Computational materials science

1/09/15 → …


Press / Media

Four new tenure-trackers appointed to work on energy research problem

Shuxia Tao


1 media contribution

Press/Media: Expert Comment

Top 100 Scientific Reports Materials Science papers in 2017

Shuxia Tao


1 media contribution

Press/Media: Research

Tandpasta voor nieuwe zonnecellen

Shuxia Tao


1 media contribution

Press/Media: Expert Comment