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Publication

Title:Electronic structure of cation-codoped TiO2 for visible-light photocatalyst applications from hybrid density functional theory calculations
Authors:Run Long, Niall J. English, 2011
Abstract: The electronic structures of Mg/Ca- and/or Mo/W- (mono- and co-) doped anatase TiO2 have been investigated via generalized Kohn–Sham theory with the Heyd–Scuseria–Ernzerhof hybrid functional for exchange-correlation { J. Heyd et al., [J. Chem. Phys. 118, 8207 (2003)] , J. Heyd et al., [J. Chem. Phys. 124, 219906 (2006)] , and J. Paier et al., [J. Chem. Phys. 125, 249901 (2006)] }, in the context of density functional theory. Gap narrowing is small for monodoping, which also creates impuritiy bands in the “forbidden gap,” either as acceptor or donor states, limiting possible utility as visible-light photocatalysts. However, codoping of Mg/Ca and Mo/W not only induces appreciable gap narrowing, but also serves to passivate the impurity bands, which can harvest visible-light to a greater extent. Considering ionic radii, Mg and Mo should constitute the best cation-pair.
ICHEC Project:Simulation of photo-electronic excitation in titania nanofilms
Publication:Applied Physics Letters 98 (14), 142103, April 2011
URL: http://dx.doi.org/10.1063/1.3574773
Keywords: calcium; catalysis; density functional theory; doping; electronic structure; energy gap; magnesium; molybdenum; photochemistry; positive ions; semiconductor materials; titanium compounds; tungsten; visible spectra
Status: Published

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