Journal
APPLIED PHYSICS LETTERS
Volume 98, Issue 14, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3574773
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- Irish Research Council for Science, Engineering and Technology [PD/2010/INSP/1485]
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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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3574773]
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