PhD candidate


Haibo Xue received his Master’s degree from China University of Mining & Technology in 2018. His Master’s research project focused on computational modelling of coal conversion processes.

Supported by CSC PhD scholarship, from September 2018 on, he has worked on the defect physics and chemistry of the metal halide perovskites and their interfaces with contact materials in perovskite solar cells using density-functional theory (DFT).

Publications: (# equal contribution)

  1. H. Xue, JM Vicent-Luna, S Tao, G Brocks, Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI3, The Journal of Physical Chemistry C 127 (2), 1189-1197 (2023).
  2. Z Qin, H Xue, M Qin, Y Li, X Wu, WR Wu, CJ Su, G Brocks, S Tao, X Lu, Critical Influence of Organic A′‐Site Ligand Structure on 2D Perovskite Crystallization, Small, 2206787
  3. H. Xue, Z. Chen, S. Tao, G. Brocks, Defects in Halide Perovskites: Does It Help to Switch from 3D to 2D? arXiv preprint arXiv:2210.03415 (2023).
  4. H. Xue, G. Brocks, S Tao, Intrinsic defects in primary halide perovskites: A first-principles study of the thermodynamic trends, Physical Review Materials 6 (5), 055402 (2022).
  5. H. Xue, G. Brocks, S Tao, Comparison of different functionals for density functional theory calculations of defects in metal halide perovskitesPhysical Review Materials 5 (12), 125408 (2021).
  6. Z. Guo, Y. Zhang, B. Wang, L. Song, H. Xue, S. Tao, Z. Liu, . Zhou, et al. Promoting Energy Transfer via Manipulation of Crystallization Kinetics of Quasi-2D Perovskites for Efficient Green Light-Emitting Diodes, Advanced Materials (2021).
  7. M. Qin#, H. Xue#, G. Li, G. Fang, U. S. Jeng, G. Brocks, S. Tao, X. Lu, et al, Precise control of perovskite crystallization kinetics via sequential A-site doping, Advanced Materials, 2004630 (2020).
  8. Y. Zhou#, H. Xue#, Y. H. Jia, G. Brocks, S. Tao and Ni Zhao, Enhanced incorporation of Guanidium in Formamidinium-based perovskites for efficient and stable photovoltaics: the role of Cs and Br, Advanced Functional Materials, 1905739 (2019).