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• W2003266935 abstract "The properties of carbon- and nitrogen-doped anatase ${text{TiO}}_{2}$, a renowned photocatalyst, depend strongly on the atomic-scale details of dopant incorporation and dynamics. Here we identify with ab initio calculations stable structures of C dopants in ${text{TiO}}_{2}$ that differ from previous theoretical predictions. We also describe the evolution of dopants and point defects in terms of diffusion barriers and defect complex formation. In particular, we study processes that allow dopants and oxygen native defects to migrate and initiate dopant transformations. The results reveal a range of growth and annealing conditions that can create, shift, or annihilate levels in the ${text{TiO}}_{2}$ band gap, altering significantly its catalytic activity." @default.
• W2003266935 created "2016-06-24" @default.
• W2003266935 creator A5079321569 @default.
• W2003266935 date "2010-04-22" @default.
• W2003266935 modified "2023-10-17" @default.
• W2003266935 title "Stability and dynamics of carbon and nitrogen dopants in anatase<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>: A density functional theory study" @default.
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• W2003266935 doi "https://doi.org/10.1103/physrevb.81.165205" @default.
• W2003266935 hasPublicationYear "2010" @default.
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