First-principles study of Li-ion distribution at γ -Li3PO4 /metal interfaces
Abstract
We investigated Li-ion distribution profiles at the interfaces between γ -Li3PO4 and metal electrodes using first-principles and one-dimensional continuum-model calculations. Within the allowed range of the chemical potential of Li in γ -Li3PO4 , -6.11 eV ≤μLi≤-2.59 eV , which is estimated from the chemical potential diagram of Li, P, O-related chemical compounds, we predict upward band bending near Au(111) and Ni(111) interfaces. We found interstitial Li-ion accumulation for the larger μLi values and its depth is ca. 3 Å for μLi=-2.59 eV . For the Li(100) interface with μLi=-2.59 eV , we predict slight upward band bending and the formation of interstitial Li-ions. However, the downward band bending occurs for μLi=-6.11 eV , where the accumulated charge carrier corresponds to the Li-ion vacancies. Finally, we suggest that the interstitial Li-ions accumulated within a few Å from the Au(111) interface and the Li-Au alloying play a central role in the switching of the novel memory device.
- Publication:
-
Physical Review Materials
- Pub Date:
- January 2020
- DOI:
- 10.1103/PhysRevMaterials.4.015402
- Bibcode:
- 2020PhRvM...4a5402S