Structural electronic properties of Mg and Mg-Nb co-doped TiO۲ (۱۰۱) anatase surface

چکیده مقاله

tIn this paper, by using density functional theory, Mg and Nb-Mg co-doping of TiO2anatase (101) surfacesare studied. By studying the formation energy of the defects and the bond length distribution of thesurface, it is shown that Mg defects tend to stay as far as possible to induce least possible lattice distortionwhile Nb and Mg defects stay close to each other to cause less stress to the surface. By investigating bandstructure of the surface and changes stemmed from the defects, potential effects of Mg and Mg-Nb co-doping of TiO2surface on dye-sensitized solar cells are investigated. In this study, it is shown that theNb-Mg co-doping could increase JSCof the surface while slightly decreasing VOCcompared to Mg dopedsurface, which might result in an increase in efficiency of the DSSCs compared to Nb or Mg doped surfaces.