2013/03/22 by Vladimir Timoshevskii, Zimin Feng, Kirk H. Bevan +3
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Battery Materials and Technologies #Advancements in Battery Materials #Antibonding molecular orbital #Atomic orbital #Band gap #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Dopant #Doping #Electron #Electronic structure #Graphene research and applications #Lithium (medication) #Materials science #Physics #Polaron #Quantum mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.4818268
4 pages, 4 figures
arxiv created 2013/03/22 · openalex publication_date 2013/08/12 · arxiv updated 2015/06/15 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We report on ab initio electronic structure simulations of Li2O2, 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 Li2O2. 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 Li2O2, which could have significant applications in lithium-air batteries.