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• W2313862810 abstract "To improve the photocatalyst efficiency of SrTiO${}_{3}$ for the production of hydrogen and oxygen through water splitting, the band structure needs to be modified, so that the visible light can be absorbed and the band positions remain straddling the hydrogen and oxygen evolution potentials of water. Our first-principle calculations show that Nb-C-Nb codoping could be a candidate method for this purpose. The doping of C atoms may shift three subbands from the valence band to the band gap because the energies of C $2p$ states are higher than those of O $2p$ states; however, the $p$-type doping of C atoms in SrTiO${}_{3}$ is difficult, meanwhile the subbands which are partially occupied may act as recombination centers for electrons and holes. By introducing two Nb atoms on both sides of a doped C atom, these shortages can be surmounted. The subbands become fully occupied because the doped Nb atoms release more valence electrons than the replaced Ti atoms do. The calculation of defect formation enthalpy indicates that the codoping of Nb-C-Nb motifs are energetically favorable in O-rich and Ti-poor environments." @default.
• W2313862810 created "2016-06-24" @default.
• W2313862810 creator A5035534190 @default.
• W2313862810 creator A5071068135 @default.
• W2313862810 date "2011-11-15" @default.
• W2313862810 modified "2023-09-30" @default.
• W2313862810 title "<i>Ab initio</i>study on band-gap narrowing in SrTiO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>with Nb-C-Nb codoping" @default.
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• W2313862810 doi "https://doi.org/10.1103/physrevb.84.205210" @default.
• W2313862810 hasPublicationYear "2011" @default.
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