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Transparent oxides are essential building blocks to many technologies,ranging from components in transparent electronics, transparent conductors, toabsorbers and protection layers in photovoltaics and photoelectrochemicaldevices. However, thus far, it has been difficult to develop p-type oxides withwide band gap and high hole mobility; current state-of-art transparent p-typeoxides have hole mobility in the range of < 10 cm$^2$/Vs, much lower than theirn-type counterparts. Using high-throughput computational screening to guide thediscovery of novel oxides with wide band gap and high hole mobility, we reportthe computational identification and the experimental verification of abismuth-based double-perovskite oxide that meets these requirements. Ouridentified candidate, Ba$_2$BiTaO$_6$, has an optical band gap larger than 4 eVand a Hall hole mobility above 30 cm$^2$/Vs. We rationalize this finding withmolecular orbital intuitions; Bi$^{3+}$ with filled s-orbitals strongly overlapwith the oxygen p, increasing the extent of the metal-oxygen covalency andeffectively reducing the valence effective mass, while Ta$^{5+}$ forms aconduction band with low electronegativity, leading to a high band gap beyondthe visible range. Our concerted theory-experiment effort points to the growingutility of a data-driven materials discovery and the combination of bothinformatics and chemical intuitions as a way to discover future technologicalmaterials.

High-Mobility Bismuth-based Transparent P-Type Oxide from High-throughput Material Screening