<br/>The normal transition metal spinel oxide ZnFe2O4 is a promising photoanode material with a narrow bandgap (1.9 eV), and a prospective lithium ion battery material. In many pristine transition metal oxides, including ZnFe2O4, electrons and holes self-trap into localized quasi-particles accompanied by local lattice distortions called small polarons, resulting in thermally activated hopping conduction and extremely low carrier mobility, limiting its efficiency in most applications. Furthermore, it is currently unclear as to whether the intrinsic conductivity is attributed to n- or p-type carriers in ZnFe2O4. In this work, we present first-principles calculations to investigate the structure and formation of vacancies and polarons in bulk ZnFe2O4. We obtained the intrinsic charged defect formation energies to illuminate the natural formation of defects, thermodynamic ionization energies and their respective induced carrier type. Finally, we computed small polaron hopping activation energies to understand the interaction between defects and polarons and their effects on hopping mobility.

Intrinsic conductivity and small polaron formation in normal spinel ZnFe2O4 from first-principles

2019 Fall National Meeting

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