Yuheng Li

Schmidt AI Fellow

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Since 2023, I am an independent Eric and Wendy Schmidt AI in Science Fellow.

In 2015, I received my Bachelor of Engineering in Materials Science and Engineering from Zhejiang University, China. In 2020, I completed my Ph.D. in NanoEngineering from University of California San Diego based on my work on hybrid halide perovskites and perovskite derivatives for solar cells and light-emitting diodes. My research interests focus on design and understanding of advanced energy materials using first-principles calculations and data-driven approaches. Besides scientific research, I love Bach and horology.


1. Reducing the defect formation energy by aliovalent Sn(+IV) and isovalent P(+V) substitution in Li3SbS4 promotes Li+ transport, ACS Appl. Energy Mater. (2024).

2. A database of computed Raman spectra of inorganic compounds with accurate hybrid functionals, Sci. Data, 11:105 (2024).

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

4. Thermal Conductivities of Lithium-Ion-Conducting Solid Electrolytes, ACS Appl. Energy Mater. 6, 20, 10704 (2023).

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

6. Role of electronic passivation in stabilizing the lithium-LixPOyNz solid-electrolyte interphase, Phys. Rev. X Ener. 1, 023004, (2022).

7. H2O and CO2 Surface Contamination of the Lithium Garnet Li7La3Zr2O12 Solid Electrolyte, J. Mater. Chem. A, 10 4960 (2022).