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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 materials used for solar energy applications.

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Research Output

  • 771 Citations
  • 35 Article
  • 14 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, 1, 10 p., 2560.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
  • 21 Citations (Scopus)
    51 Downloads (Pure)

    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 others, Brocks, G., Chen, Q. & Zhou, H., 1 May 2019, In : Nature Energy. 4, 5, p. 408-415 8 p.

    Research output: Contribution to journalArticleAcademicpeer-review

  • 96 Citations (Scopus)
    2 Downloads (Pure)

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

    Jiang, J., Onwudinanti, C., Hatton, R. A., Bobbert, P. A. & Tao, S., 9 Aug 2018, In : Journal of Physical Chemistry C. 122, 31, p. 17660-17667 8 p.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 12 Citations (Scopus)
    327 Downloads (Pure)

    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., 27 Jun 2018, In : Advanced Materials. 30, 26, 9 p., 1707350.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 48 Citations (Scopus)
    63 Downloads (Pure)

    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
  • 45 Citations (Scopus)
    187 Downloads (Pure)


    Computational Sciences for Energy Research tenure track grant

    Shuxia Tao (Recipient), 2016

    Prize: NWOOtherScientific

  • NWO START-UP Award

    Shuxia Tao (Recipient), 6 Feb 2019

    Prize: NWOSTART-UPScientific

  • Best Master Thesis

    Shuxia Tao (Recipient), 2007

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

  • Activities

    • 1 Editorial activity

    Scientific Reports (Journal)

    Shuxia Tao (Editorial board member)
    Jun 2018 → …

    Activity: Publication peer-review and editorial work typesEditorial activityScientific