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Oxides containing metals or metalloids from the {\it p}-block of the periodictable ({\it e.g.}, In, Sn, Sb, Pb, Bi) are of technological interest astransparent conductors and light absorbers for solar energy conversion due tothe tunability of their electronic conductivity and optical absorption.Comparatively, these oxides have found limited applications in hydrogenphotoelectrolysis primarily due to their high electronegativity, which impedeselectron transfer for reducing protons into hydrogen. We have shown recentlythat inserting {\it s}-block cations into {\it p}-block metal oxides iseffective at lowering electronegativities while affording further control ofband gaps. Here, we explain the origins of this dual tunability bydemonstrating the mediator role of {\it s}-block cations in modulating orbitalhybridization while not contributing to frontier electronic states. From thisresult, we carry out a comprehensive computational study of 109 ternary oxidesof {\it s}- and {\it p}-block metal elements as candidate photocatalysts forsolar hydrogen generation. We downselect the most desirable materials usingband gaps and band edges obtained from Hubbard-corrected density-functionaltheory with Hubbard parameters computed entirely from first principles,evaluate the stability of these oxides in aqueous conditions, and characterizeexperimentally four of the remaining materials, synthesized with high phaseuniformity, to validate and further develop the computational models. We thuspropose nine oxide semiconductors, including CsIn$_3$O$_5$, Sr$_2$In$_2$O$_5$,and KSbO$_2$ which, to the extent of our literature review, have not beenpreviously considered as water-splitting photocatalysts.

Ternary oxides of $\textit{s}$- and $\textit{p}$-block metals for photocatalytic solar-to-hydrogen conversion