Abstract:The nature of electron and hole polaron transport in the mixed valence cobalt(II,III) oxide Co 3 O 4 in pristine conditions and with an oxygen vacancy are studied using Oxidation-State Constrained DFT (OS-CDFT). We find that the tetrahedral site repels electron polarons as hopping from a neighboring octahedral site toward the tetrahedral site is highly endothermic while hopping away toward a neighboring octahedral site is nearly instantaneous. Hence, electron polarons travel through bulk Co 3 O 4 using pathway… Show more
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.