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(Wiley, 2010-08-23)The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence ...
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(Taylor and Francis, 2011-05-19)We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with water. We report the geometrical features of the first and second monolayers of water using a Matsui Akaogi (MA) force ...
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(American Institute of Physics, 2009-04-02)The electronic properties and photocatalytic activity of nitrogen (N) and/or tungsten (W)-doped anatase are calculated using density functional theory. For N-doping, isolated N 2p states above the top of the valence band ...
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(Elsevier, 2010-10-08)The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, ...
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(ACS Publications, 2009-04-20)The electronic properties and photocatalytic activity of S and/or Bi-doped anatase TiO2 are investigated by first-principles density functional theory calculations. For S-doped TiO2, S 3p states locate above the top of the ...
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(Taylor and Francis, 2011-05-19)We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with water. We report the geometrical features of the first and second monolayers of water using a Matsui Akaogi (MA) force ...
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(Elsevier, 2009-07-29)The electronic properties and photocatalytic activity of X (N, C) / transition metal (TM=Ta, Hf, Fe) – codoped anatase TiO2 have been investigated using density functional theory. It was found that only the (N, Ta)-codoping ...
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(Elsevier, 2011-07-25)Crystalline titanium dioxide (TiO2) coatings have been widely used in photo-electrochemical solar cell applications. In this study, TiO2 and carbon-doped TiO2 coatings were deposited onto unheated titanium and silicon wafer ...
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(Taylor and Francis, 2010-06)The structural and electronic properties of rutile and anatase, and the influence of both mono- and co-doping, have been studied using Density Functional Theory. Ge-doped anatase and rutile exhibit different band gap-narrowing ...
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Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations (ACS Publications, 2010-02-12)The large intrinsic band gap in TiO2 has hindered severely its potential application for visible-light irradiation. In this study, we have used a passivated approach to modify the band edges of anatase-TiO2 by codoping of ...