Improving Li$_2$O$_2$ conductance via polaron preemption: an \textit{ab initio} study of Si doping

Vladimir Timoshevskii; Zimin Feng; Kirk Bevan; Karim Zaghib

doi:10.1063/1.4818268

paper

Improving Li $_{2}$ O $_{2}$ conductance via polaron preemption: an \textit{ab initio} study of Si doping

arXiv:1303.5648 · doi:10.1063/1.4818268

Abstract

We report on \textit{ab initio} electronic structure simulations of Li $_{2}$ O $_{2}$ , where 1.6% of lithium atoms are substituted by silicon. It is demonstrated that this leads to the formation of conducting impurity states in the band gap of Li $_{2}$ O $_{2}$ . We show that these states originate from the antibonding orbitals of the oxygen pairs and are remarkably stable against possible polaron formation (upon electron injection). Through this polaron preemption mechanism, the proposed compound is expected to show significantly higher electronic mobility than stoichiometric Li $_{2}$ O $_{2}$ , which could have significant applications in lithium-air batteries.

4 pages, 4 figures

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Improving Li2​O2​ conductance via polaron preemption: an \textit{ab initio} study of Si doping

Abstract

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Cited by in corpus (1)

Improving Li $_{2}$ O $_{2}$ conductance via polaron preemption: an \textit{ab initio} study of Si doping