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Browsing by Author "Long, Run"

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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 description of the mechanism of ferromagnetism in nitrogen-doped SnO2

Long, Run ; English, Niall J. (Elsevier, 2009-12-28)

Based on first-principles calculations, we have studied the occurrence of spin polarization in the magnetic metal oxide SnO2 doped with nonmagnetic nitrogen (N) impurities. It was found that the local magnetic moments are ...
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 structure and origin of visible-light activity of C-doped cubic In2O3 from first-principles calculations

Long, Run ; English, Niall J. (American Chemical Society, 2010-08-19)

The origin of the experimentally observed band gap narrowing and red-shift of the adsorption edge of cubic In2O3 induced by C doping has been investigated using density functional theory calculations. We have compared the ...
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 ...
Magnetic properties of first-row element-doped ZnS semiconductors : a density functional theory investigation

Long, Run ; English, Niall J. (American Physical Society, 2009-09-22)

Based on first-principles calculations, we have investigated the magnetic properties of the first-row element-doped ZnS semiconductors. Calculations reveal that Be, B, and C dopants can induce magnetic, while N cannot lead ...
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 ...