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We report on the electronic and optical properties of two theoreticallypredicted stable spinel compounds of the form ZnB2O4, where B = Ni or Cu;neither compound has been previously synthesized, so we compare them to thepreviously studied p-type ZnCo2O4 spinel. These new materials exhibit spinpolarization that is ideal for spintronics applications, and broad conductivitymaxima near the valence band edge that facilitate p-type dopability. We showthat 3d electrons on the octahedrally coordinated Zn atom fall deep within thevalence band and do not contribute significantly to the electronic structure ofthe material, while the O 2p and tetrahedrally coordinated B 3d electronshybridize broadly in the shallow valence states, resulting in increasingcurvature (i.e., decreased electron effective mass) of valence bands near theband edge. In particular, ZnCu2O4 exhibits high electrical conductivities nearthe valence band edge that, at sigma = 2 x 10^4 S/cm, are twice the maximumfound for ZnCo2O4, a previously synthesized compound in this class ofmaterials. This material also exhibits ferromagnetism in all of its most stablestructures, which makes it a good candidate for further study as a dilutemagnetic semiconductor.

p-Type Zinc Oxide Spinels: Application to Transparent Conductors and Spintronics