Zeyu Deng

Research Fellow

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

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

3. Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode, J. Mater. Chem. A, 10, 209-217 (2022).

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

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

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

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