First-principles calculation of compensated (2N, W) codoping impacts on band gap engineering in anatase TiO2

► Compensated codoping is favorable both under Ti-rich and O-rich growth conditions. ► 2N/W doping gives rise to a much more effective band gap narrowing than N/W doping. ► 2N/W doping may be a good candidate for visible-light photocatalyst materials.