5 years ago

Hole Polaron Diffusion in the Final Discharge Product of Lithium–Sulfur Batteries

Hole Polaron Diffusion in the Final Discharge Product of Lithium–Sulfur Batteries
Partha P. Mukherjee, Perla B. Balbuena, Zhixiao Liu
Poor electronic conductivity of bulk lithium sulfide (Li2S) is a critical challenge for the debilitating performance of the lithium–sulfur battery. This study focuses on investigating the thermodynamic and kinetic properties of native defects in Li2S based on a first-principles approach. It is found that the hole polaron p+ can form in Li2S by removing a 3p electron from an S2– anion. The p+ diffusion barrier is only 90 meV, which is much lower than the Li vacancy (VLi) diffusion barrier. Hence p+ has the potential to serve as a charge carrier in the discharge product. Once the vacancy–polaron complex (VLi–2p+) forms, the charge transport will be hindered due to the relatively higher diffusion barrier of the complex. Heteroatom dopants, which can decrease the p+ formation energy and increase VLi formation energy, are expected to be introduced to the discharge product to improve the electronic conductivity.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b06869

DOI: 10.1021/acs.jpcc.7b06869

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