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Browsing by Subject "Electronic structure"

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Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculation

Long, Run ; English, Niall J. (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 ...
Density functional theory studies of doping in Titania

Long, Run ; English, Niall J. (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 ...
Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations

Long, Run ; English, Niall J. (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, ...
Electronic structures of N- and C-doped NiO from first-principles calculations

Long, Run ; English, Niall J. ; Mooney, Damian A. (Elsevier, 2010-02-15)

The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this study, we have performed first-principles calculations on the electronic properties of N- and ...
Energetic and electronic properties of P Doping at the rutile TiO2 (110) Surface from First Principles

Long, Run ; English, Niall J. (ACS Publications, 2009-04-20)

The energetic and electronic properties of various P doping configurations at the rutile TiO2 (110) surface are investigated by first-principles density functional theory (DFT) calculations. Several substitution and ...
First-principles calculation of electronic structure of V-doped anatase TiO2

Long, Run ; English, Niall J. (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 ...
First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania

Long, Run ; English, Niall J. (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 ...
First-principles study of S doping at the rutile TiO2 (110) surface

Long, Run ; English, Niall J. ; Dai, Ying (ACS Publications, 2009-09-15)

The structural, energetic and electronic properties of various S doping configurations by substitution and adsorption at the rutile TiO2 (110) surface have been investigated by first-principles density functional theory ...
Synergistic effects of Bi/S codoping on visible light-activated anatase TiO2 photocatalysts from first principles

Long, Run ; English, Niall J. (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 ...
Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations

Long, Run ; English, Niall J. (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 ...