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Personal profile

Quote

"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. 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 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.

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Research Output 2006 2019

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

Gel2 additive for high optoelectronic quality CsPbI 3 quantum dots and their application in photovoltaic devices

Liu, F., Ding, C., Zhang, Y., Kamisaka, T., Zhao, Q., Luther, J. M., Toyoda, T., Hayase, S., Minemoto, T., Yoshino, K., Zhang, B., Dai, S., Jiang, J., Tao, S. & Shen, Q., 12 Feb 2019, In : Chemistry of Materials. 31, 3, p. 798-807

Research output: Contribution to journalArticleAcademicpeer-review

Optoelectronic devices
Semiconductor quantum dots
Quantum yield
Iodine
Photoluminescence

Tin, the enabler—hydrogen diffusion into ruthenium

Onwudinanti, C., Tranca, I., Morgan, T. & Tao, S., 21 Jan 2019, In : Nanomaterials. 9, 1, 18 p., 129

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
Ruthenium
Tin
Hydrogen
Atoms
Extreme ultraviolet lithography

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

Tao, S. X., Cao, X. & Bobbert, P. A., 2018, Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO). p. 1-9

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

Open Access
File

Atomistic view of interstitial occupation of small alkali cations in Perovskites and its impact on ion migration

Tao, S. X., Cao, J., Zhao, N. & Bobbert, P. A., 2018, Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

Alkalies
Cations
Ions
Monovalent Cations
Density functional theory
6 Citations (Scopus)

Cs 1-: X Rb x SnI 3 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., 1 Aug 2018, In : Materials Chemistry Frontiers. 2, 8, p. 1515-1522 8 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
Perovskite
Semiconductor materials
Energy gap
Dimethylformamide
Photoluminescence spectroscopy

Prizes

Computational Sciences for Energy Research tenure track grant

Shuxia Tao (Recipient), 2016

Recognition: NWOOtherScientific

Solar cells
Density functional theory
Monte Carlo methods

NWO START-UP Award

Shuxia Tao (Recipient), 6 Feb 2019

Recognition: NWOSTART-UPScientific

Physics
Finance
Density functional theory
Ions
Engineers

Best Master Thesis

Shuxia Tao (Recipient), 2007

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

student
thesis

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

Courses

Computational materials science

1/09/15 → …

Course