Minglei Sun

Postdoctoral Fellows

Postdoctoral Fellow



3254-WS12, Building 3

Research Interests

My research focuses on (1) predicting novel 2D materials by evolutionary structure search and elemental mutation for various fields such as energy conversion and storage; (2) interface, electronic, and optical properties of 2D materials-based van der Waals heterostructures and their role in the construction of nanoelectronic and photocatalytic device; (3) collaborating closely with experimental groups in the area of metal-ion batteries.

Selected Publications

  • Structure Prototype Outperforming MXenes in Stability and Performance in Metal‐Ion Batteries: A High Throughput Study, M. Sun, U. Schwingenschlögl, Advanced Energy Materials, 11, 2003633, (2021)
  • B2P6: A Two-Dimensional Anisotropic Janus Material with Potential in Photocatalytic Water Splitting and Metal-Ion Batteries, M. Sun, U. Schwingenschlögl, Chemistry of Materials, 32 (11), 4795-4800, (2020) (ESI highly cited paper)
  • Ultra-high carrier mobility in the two-dimensional semiconductors B8Si4, B8Ge4, and B8Sn4, M. Sun, Y. Luo, Y. Yan, U. Schwingenschlögl, Chemistry of Materials, 33 (16), 6475–6483, (2021)
  • Point Defects in Blue Phosphorene, M. Sun, J. Chou, A. Hu, U. Schwingenschlögl, Chemistry of Materials, 31 (19), 8129-8135, (2019)
  • Beryllene: A Promising Anode Material for Na- and K-Ion Batteries with Ultrafast Charge/Discharge and High Specific Capacity, M. Sun, Y. Yan, U. Schwingenschlögl, The Journal of Physical Chemistry Letters, 11, 9051−9056, (2020)
  • δ-CS: A Direct-Band-Gap Semiconductor Combining Auxeticity, Ferroelasticity, and Potential for High-Efficiency Solar Cells, M. Sun, U. Schwingenschlögl, Physical Review Applied, 14 (4), 044015, (2020)
  • Electronic and Magnetic Properties of 4d Series Transition Metal Substituted Graphene: A First-principles Study, M. Sun, Q. Ren, Y. Zhao, J. Chou, J. Yu, W. Tang, Carbon, 120, 265-273, (2017)
  • Effects of Structural Imperfection on the Electronic Properties of Graphene/WSe2 Heterostructures, M. Sun, J. Chou, J. Yu, W. Tang, Journal of Materials Chemistry C, 5 (39), 10383-10390, (2017)
  • Pd4S3Se3, Pd4S3Te3, and Pd4Se3Te3: Candidate Two-Dimensional Janus Materials for Photocatalytic Water Splitting, Y. Luo, M. Sun, J. Yu, U. Schwingenschlögl., Chemistry of Materials, 33 (11), 4128–4134, (2021) (co-first author)
  • Accordion-Like Carbon with High Nitrogen Doping for Fast and Stable K Ion Storage, W. Zhang, M. Sun, J. Yin, K. Lu, U. Schwingenschlögl, X. Qiu, H. N. Alshareef, Advanced Energy Materials, 11 (41), 2101928, (2021) (co-first author)


  • 2013-2018, PhD in Engineering, Southeast University, China
  • 2009-2012, MSc in Engineering, Nanchang Hangkong University, China
  • 2005-2009, BSc in Engineering, China Jiliang University, China

Professional Profile

  • 2018-present, Postdoctoral Fellow, Physical Science and Engineering Division, KAUST, KSA
  • 2017-2018, Research Assistant, Institute of High Performance Computing, A*STAR, Singapore

Research Interests Keywords

2D Materials Metal-Ion Batteries Interface and Defect Physics Photocatalytic Water Splitting Energy Conversion and Storage Heterostructure First-Principles Calculations