ArticleAuthors: Tran, Van Nam; Nguyen, Thuy Trang; Bach, Thanh Cong (2012)
Recently, there has been a renewed interest in TiO2 anatase as charge transfer layer in dye-sensitized solar cells (DSSC). In this work, the electronic structure of Mg-doped TiO2 anatase was explored in the framework of density functional theory (DFT). The results showed that the substitution of Mg2+ ions for Ti4+ ions was quite easy in comparison with non metalic doping case. It induced small lattice expansions about 0.3% along a and b axis and 0.1% along c axis which can be explained in terms of internal stress around the impurity site and the anisotropic softy of the material. The effects of Mg impurity on the bulk and surface electronic structures were also discussed in details. I... 
