Atomic-scale investigation of cation doping and defect clustering in the anti-perovskite Na<sub>3</sub>OCl sodium-ion conductor
Benedek A. Goldmann, Matthew Clarke, James A. Dawson, M. Saïful Islam
Abstract
We reveal the effects of cation doping and dopant-vacancy clustering on Na-ion conductivity in the anti-perovskite Na 3 OCl solid electrolyte through atomistic simulations.
Topics & Concepts
DopingPerovskite (structure)Vacancy defectDopantIonConductivityElectrolyteMaterials scienceCluster analysisAtomic unitsSodiumInorganic chemistryCondensed matter physicsAnalytical Chemistry (journal)ChemistryCrystallographyPhysical chemistryPhysicsOptoelectronicsMetallurgyComputer scienceChromatographyMachine learningElectrodeQuantum mechanicsOrganic chemistryAdvanced Battery Materials and TechnologiesThermal Expansion and Ionic ConductivityPerovskite Materials and Applications