Yan Li

Research Fellow

I received my Ph.D. degree in physics from Wake Forest University in December 2021. Under the supervision of Prof. Natalie Holzwarth, my Ph.D. thesis focused on using DFT modeling tools to understand the fundamental and technological properties of electrolyte materials for all-solid-state batteries. Currently, I am continuing my interest in computational research for battery materials.

In my leisure time, I enjoy reading books, watching movies, and going for hikes.


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).