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Photocatalytic materials are pivotal for the implementation of disruptiveclean energy applications such as conversion of H$_{2}$O and CO$_{2}$ intofuels and chemicals driven by solar energy. However, efficient andcost-effective materials able to catalyze the chemical reactions of interestwhen exposed to visible light are scarce due to the stringent electronicconditions that they must satisfy. Chemical and nanostructuring approaches arecapable of improving the catalytic performance of known photoactive compoundshowever the complexity of the synthesized nanomaterials and sophistication ofthe employed methods make systematic design of photocatalysts difficult. Here,we show by means of first-principles simulation methods that application ofbiaxial stress, $\eta$, on semiconductor oxide thin films can modify theiroptoelectronic and catalytic properties in a significant and predictablemanner. In particular, we show that upon moderate tensile strains CeO$_{2}$ andTiO$_{2}$ thin films become suitable materials for photocatalytic conversion ofH$_{2}$O into H$_{2}$ and CO$_{2}$ into CH$_{4}$ under sunlight. The band gapshifts induced by $\eta$ are reproduced qualitatively by a simple analyticalmodel that depends only on structural and dielectric susceptibility changes.Thus, epitaxial strain represents a promising route for methodical screeningand rational design of photocatalytic materials.

Strain engineering of oxide thin films for photocatalytic applications