Doping oxides with foreign elements significantly varies their electronic and structural properties. Here we demonstrate that doping is actually useful for controlling interfacial structures and photoresponse properties of several oxide materials. Based on our theory, the difference in the interfacial structures of HfO_2/Si and La_2O_3/Si is understood by migration of Si atoms into La_2O_3, turning the oxide into an oxygen absorber. Analogs to the mechanism of the formation of a silicate layer at La_2O_3/Si, we have suggested a practical solution for the removal of a redundant SiO_x layer unintentionally formed at HfO_2/Si by doping with a donor, Ta, into HfO_2. The theory of doped oxides has been also exported to investigate several phenomena in photocatalysis reactions such as N-doped TiO_2 and Cr-doped SrTiO_3. Our results clearly show that the computational materials design is feasible for doped oxides.
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