CFM Lunch Seminar

Are Extended Defects One of the Major Causes of Electronic Conductivity in Solid Electrolytes?

Pieremanuele Canepa 1,2*
*pcanepa@uh.edu

1 Department of Electrical and Computer Engineering, University of Houston, Houston, TX 77204, USA

2 Texas Center for Superconductivity, University of Houston, Houston, TX, 77204, USA

Computational material science is essential for linking complex atomic-scale phenomena with  macroscopic observations of functional materials and their devices. Storing and distributing green energy is central to modernizing our society. Rechargeable batteries, including lithium (Li)-ion batteries, contribute substantially to shifting away from oil and other hydrocarbons.

Commercial Li-ion batteries suffer from stability issues. All-solid-state batteries
utilizing solid-electrolyte “membranes” separating the distinct chemistries of the electrode materials appear to be a safer alternative. Nevertheless, stabilizing solid-solid “buried” interfaces in all-solid-state batteries remains a poorly understood aspect [1-4]. In my talk, I will showcase the power of simulations to inform the complex reaction mechanisms at these complex interfaces. My talk will address two main  aspects: (i) The role of electronic conductivity in solid electrolyte materials, particularly their interfaces. (ii) I will demonstrate how extended defects, including surfaces, interfaces, and imperfections in solid electrolytes, can contribute to the degradation of all-solid-state batteries.

References
[1] W. Xie, Z. Deng, Z. Liu, T. Famprikis, K. T. Butler, and P. Canepa, Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid  Electrolytes, Adv. Energy Mater., 2304230 (2024).

[2] J. Wang, A. A. Panchal, S. G. Gopalakrishnan, and P. Canepa; The Resistive Nature of Decomposing Interfaces of Solid Electrolytes with Alkali Metal Electrodes, J. Mater. Chem. A, 10, 19732 (2022).

[3] Y. Li, P. Canepa, and P. Gorai, Role of electronic passivation in stabilizing the lithium-Li x PO y N z  solid-electrolyte interphase, Phys. Rev. X Ener. 1, 023004, (2022).

[4] P. Gorai, T. Famprikis, B. Singh, V. Stevanović, and P. Canepa, Devil is in the Defects: Electronic Conductivity in Solid Electrolytes, Chem. Mater., 33, 7484-7498 (2021).