Active Project

Computational Modelling of Materials for Artificial Photosynthesis

Project details

Project title: Computational Modelling of Materials for Artificial Photosynthesis
Project code: ndphy011b
Project class: B

Start date: Wednesday 21 October 2009
End date: Friday 21 October 2011

People

Project PI: Dr. Niall English
Number of users: 2-5
Registered users: 11

Resulting publications

• First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania
• Synergistic Effects of Bi/S Codoping on Visible Light-Activated Anatase TiO2 Photocatalysts from First Principles
• Energetic and electronic properties of P doping at the rutile TiO_2 (110) surface from first-principles
• Band gap engineering of (N, Ta)-codoped TiO_2 : A first-principles calculation
• First-Principles Study of S Doping at the Rutile TiO_2 (110) Surface
• Magnetic properties of first-row element-doped ZnS semiconductors: a density functional theory investigation
• Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations
• Electronic structures of N- and C-doped NiO from first-principles calculations
• Density functional theory description of the mechanism of ferromagnetism in nitrogen-doped SnO2
• Density Functional Theory Studies of Doping in Titania

Allocated resources