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• W2007314820 abstract "We have investigated the origin of the experimentally observed change in photoactivity of anatase and rutile ${mathrm{TiO}}_{2}$ induced by substitutional $mathrm{N}$-doping using state-of-the-art density functional theory calculations. Our results show that in both polymorphs $mathrm{N}phantom{rule{0.3em}{0ex}}2p$ localized states just above the top of the $mathrm{O}phantom{rule{0.3em}{0ex}}2p$ valence are present. In anatase these states cause a redshift of the absorption band edge towards the visible region. In rutile, instead, this effect is offset by the concomitant $mathrm{N}$-induced contraction of the $mathrm{O}phantom{rule{0.3em}{0ex}}2p$ band, resulting in an overall increase of the optical transition energy. Experimental trends are well described by these results." @default.
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• W2007314820 date "2004-08-30" @default.
• W2007314820 modified "2023-10-12" @default.
• W2007314820 title "Origin of the different photoactivity of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>N</mml:mi></mml:mrow></mml:math>-doped anatase and rutile<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>TiO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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• W2007314820 doi "https://doi.org/10.1103/physrevb.70.085116" @default.
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