2003/02-2008/10 美国伊利诺伊大学厄巴纳-香槟分校（University of Illinois at Urbana-Champaign）材料科学与工程系，博士后

2009/11-2011/06 香港（科技开发），研究助理

2011/07-2019/11 清华大学材料学院，助理研究员

2019/12-至今 清华大学材料学院，副研究员

计算材料学，本科生/研究生课程

材料科学中的多尺度计算模拟，研究生课程，全英文

计算材料学：

▪ 以量子力学密度泛函理论为基础的计算模拟，电子尺度

▪ 以原子互作用势为基础的计算模拟，原子尺度

材料设计：

▪ 先进电极材料的电子尺度设计与微观机制的第一性原理研究

▪ 钙钛矿光电材料的缺陷物理、电学和光学性质的第一性原理研究

▪ 宽禁带半导体材料的掺杂与缺陷物理

长期从事计算材料学领域的研究，擅长基于量子力学密度泛函理论的第一性原理计算，和基于原子互作用势的经典分子动力学和蒙特卡罗模拟。研究主要集中在新能源相关材料的计算模拟，包括二次离子电池电极和电解质材料的电子尺度设计、钙钛矿光电材料的微观缺陷与能带结构调控、以及半导体材料的掺杂与缺陷物理。

发表SCI论文90余篇，代表性论文如下：

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.