Zeyu Deng

LKY Fellow

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Since January 2024, I have been promotes to a position of Assistant Professor in the Department of Materials Science and Engineering at the National Univeristy of Singapore.

Since August 2022, I am an indipendent Lee Kuan Yew Postdoctoral Fellow. This scheme was established in 1991 under the Lee Kuan Yew Endowment Fund.

In 2014, I completed my undergraduate studies in Materials Science and Engineering at the Central South University, China. My final year project was conducted at Monash University (Australia), where I employed density functional theory (DFT) to calculate the mechanical properties of metal organic frameworks. I received my MPhil (2014-2015) and PhD (2015-2018) in Materials Science at the University of Cambridge, where I studied novel halide perovskites under the supervision of Prof. Anthony K. Cheetham FRS and Dr. Paul D. Bristowe. I am interested in using first-principles methods, including DFT, to understand and predict properties of energy materials. When I am not doing science, I love travelling and photography.


1. Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes, Adv. Energy Mater., 2304230 (2024).

2. 0D Pyramid-intercalated 2D Bimetallic Halides with Tunable Electronic Structures and Enhanced Emission under Pressure, Angew. Chem. Int. Ed., 62, e2023149 (2023).

3. Zirconia-free NaSICON Solid Electrolyte Materials for Sodium All-solid-state Batteries, J. Mater. Chem. A 11, 23233 (2023).

4. Hydrogen Storage with Aluminum Formate, ALF: Experimental, Computational, and Technoeconomic Studies, J. Am. Chem. Soc. 145, 40, 22150 (2023).

5. kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo, Comput. Mater. Sci., 229, 112394 (2023).

6. On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles, Chem. Mater. 35, 5657 (2023).

7. As-grown Miniaturized True Zero-order Waveplates Based on Low-dimensional Ferrocene Crystals, Adv. Mater. 35, 2302468 (2023).

8. Exclusive Recognition of CO2 from Hydrocarbons by Aluminum Formate with Hydrogen-Confined Pore Cavities, J. Amer. Chem. Soc., 145, 11643 (2023).

9. Noncryogenic Air Separation Using Aluminum Formate Al(HCOO)3 (ALF), J. Amer. Chem. Soc., 145, 9850 (2023).

10. Two-Dimensional Hybrid Dion–Jacobson Germanium Halide Perovskites, Chem. Mater., 35, 3265 (2023).

11. Achieving Near-unity Photoluminescence Quantum Yields in Organic-Inorganic Hybrid Antimony (III) Chlorides with the [SbCl5] Geometry, Angew. Chem., 62, e202216720 (2023).

12. Aluminum formate, Al(HCOO)3: An earth-abundant, scalable, and highly selective material for CO2 capture, Sci. Adv., 8, eade1473 (2022).

13. Hybrid Germanium Bromide Perovskites with Tunable Second Harmonic Generation, Angew. Chem.Int. Ed. 61, e202208875 (2022).

14. Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes, Nat. Commun., 13, 4470 (2022).

15. Superionic Conduction in the Plastic Crystal Polymorph of Na4P2S6, ACS Energy Lett., 7, 1403 (2022).

16. Crystal Structure of NaxV2(PO4)3, an Intriguing Phase Spotted in the Na3V2(PO4)3-Na1V2(PO4)3 System, Chem. Mater., 34, 451 (2022).

17. Towards Autonomous High-Throughput Multiscale Modelling of Battery Interfaces, Energy Environ. Sci., 15, 579 (2022).

18. Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode, J. Mater. Chem. A, 10, 209 (2022).

19. Unlocking the origin of compositional fluctuations in InGaN light emitting diodes, Phys. Rev. Materials 5, 024605 (2021).

20. Phase Behavior in Rhombohedral NaSiCON Electrolytes and Electrodes, Chem. Mater. 32, 7908 (2020).

21. Understanding the Structural and Electronic Properties of Bismuth Trihalides and Related Compounds, Inorg. Chem., 59, 3377−3386 (2020).

22. Metal-free perovskites for non linear optical materials, Chem. Sci., 10, 8187-8194 (2019).