• 2003/02-2008/10 University of Illinois at Urbana-Champaign, IL, United States, Department of Materials Science and Engineering, postdoctoral research associate

• 2009/11-2011/06 Hong Kong (R&D), Research Scientist

• 2011/07-2019/11 School of Materials Science and Engineering, Tsinghua University, Assistant Researcher

• 2019/12-now School of Materials Science and Engineering, Tsinghua University, Associate Researcher

Computational Materials Science, undergraduate/graduate course

Multi-Scale Modeling in Materials Science, graduate course in English

Computational Materials Science:

• Computational simulation based on quantum mechanics density functional theory, electronic scale

• Computational simulation based on interatomic potential, atomic scale

Materials Design:

• First principles studies of electronic scale design and microscopic mechanism of advanced electrode materials

• First principles studies on defect physics, electrical and optical properties of perovskite optoelectronic materials

• Doping and defect physics of wide bandgap semiconductor materials

I have been engaged in research within the field of computational materials science for an extended period, specializing in first-principles calculations based on quantum mechanical density functional theory (DFT), as well as classical molecular dynamics (MD) and Monte Carlo (MC) simulations utilizing interatomic potentials. My research primarily focuses on computational modeling of materials relevant to new energy technologies. This encompasses the electronic-level design of electrode and electrolyte materials for secondary ion batteries, the regulation of microscopic defects and band structures in perovskite optoelectronic materials, and the investigation of doping and defect physical mechanisms in semiconductor materials.

I have published more than 90 SCI indexed papers. The selected publications are listed as follows:

1. Xiao-Fen Li, Andy Berbille, Tian-Yu Wang, Xin Zhao, Shunning Li, Yusen Su, Huifan Li, Guixin Zhang, Ziming Wang, Laipan Zhu, Jianbo Liu*, and Zhong Lin Wang*, Defect Passivation Toward Designing High-Performance Fluorinated Polymers for Liquid-Solid Contact-Electrification and Contact-Electro-Catalysis, Advanced Functional Materials, 2024, 34, 2315817.

2. Xiao-Fen Li, Tian-Yu Wang, Si-Jia Yin, Gui-Xin Zhang*, Jian-Bo Liu*, Bai-Xin Liu, Physical passivation of deep-level defect states in polymer dielectrics for outstanding dielectric properties, Nano Energy, 2023, 114, 108613.

3. Xiao-Fen Li, Tian-Yu Wang, Bai-Xin Liu, Jian-Bo Liu*, Gui-Xin Zhang*, Zhong Lin Wang*, Contaction of atoms for outstanding dielectric characteristics in KX-passivated polymer dielectrics, Nano Energy, 2023, 107, 108152.

4. Xiao-Fen Li, Tian-Yu Wang, Shunning Li*, Gui-Xin Zhang*, and Jian-Bo Liu*, A Class of Auxiliary Passivators for Polymer Dielectrics, Advanced Electronic Materials, 2023, 9, 2200887.

5. Xiao-Fen Li, Song-Qi Cheng, Yu-Qian Zhou, Wen-Hong Ouyang, Shunning Li*, Bai-Xin Liu, and Jian-Bo Liu*, Insights Into the KX (X = Cl, Br, I) Adsorption-Assisted Stabilization of CsPbI2Br Surface, Small, 2022, 18, 2202623.

6. Y.Q. Zhou, J. Xu, J.B. Liu*, and B.X. Liu, Alloy engineering in mixed Sn-Ge perovskites for photovoltaic application, Journal of Materials Chemistry A, 2021, 9, 6955-6961.

7. J. Xu, J.B. Liu*, B.X. Liu, B. Huang*, Exotic Structural and Optoelectronic Properties of Layered Halide Double Perovskite Polymorphs, Advanced Functional Materials, 2021, 31, 2008620.

8. F.J. Chen, S.Q. Cheng, J.B. Liu*, S.N. Li*, W.H. Ouyang, B.X. Liu, Insights into the Electrochemical Stability and Lithium Conductivity of Li4MS4 (M = Si, Ge, and Sn). ACS Applied Materials & Interfaces 2021, 13 (19), 22438-22447.

9. F.J. Chen, S.Q. Cheng, J.B. Liu*, S.N. Li, W.H Ouyang, K.J. Yuan, B.X. Liu, Lithium superionic conduction in α-Li10P4N10: A promising inorganic solid electrolyte candidate, Journal of Power Sources, 2020, 477, 228744.

10. J. Xu, C.S. Xu, J.B. Liu*, L. Bellaiche, H.J. Xiang, B.X. Liu, and B. Huang, Prediction of room-temperature half-metallicity in layered halide double perovskites, npj Computational Materials, 2019, 5, 114.

11. J. Xu, J.B. Liu*, B.X. Liu, J.F. Wang, and B. Huang, Defect Engineering of Grain Boundaries in Lead-Free Halide Double Perovskites for Better Optoelectronic Performance, Advanced Functional Materials, 2019, 29, 1805870.

12. S.M. An, R. Su, Y.C. Hu, J.B. Liu*, Y. Yang, B.X. Liu, P.F.Guan, Common mechanism for controlling polymorph selection during crystallization in supercooled metallic liquids, Acta Materialia, 2018, 161, 367-373.

13. J. Xu, J.B. Liu*, J. Wang, B.X. Liu, B. Huang, Prediction of Novel p-Type Transparent Conductors in Layered Double Perovskites: A First-Principles Study, Advanced Functional Materials, 2018, 28, 1800332.

14. Q. Wan, S.N. Li, J.B. Liu*, First-Principle Study of Li-Ion Storage of Functionalized Ti2C Monolayer with Vacancies, ACS Applied Materials & Interfaces, 2018, 10, 6369-6377.

15. S.N. Li, J.B. Liu*, Q. Wan, J. Xu, and B.X. Liu, First-Principles Analysis of Li Intercalation in VO2(B), Chemistry of Materials, 2017, 29, 10075-10087.

16. J. Xu, J.B. Liu*, B. Huang, S.N. Li, and B.X. Liu, The role of negatively charged oxygen vacancies upon β-MnO2 conductivity, Acta Materialia, 2017, 131, 88-97.

17. S.N. Li, J.B. Liu*, and B.X. Liu, First-Principles Study of the Charge Transport Mechanisms in Lithium Superoxide, Chemistry of Materials, 2017, 29, 2202-2210.

18. S.N. Li, J.B. Liu*, and B.X. Liu, First principles study of nanostructured TiS2 electrodes for Na and Mg ion storage, Journal of Power Sources, 2016, 320, 322-331.