Review of the Structural Stability, Electronic and Magnetic Properties of Nonmetal-Doped TiO$_2$ from First-Principles Calculations

摘要

This paper reviews and summarizes the recent first-principles theoreticalstudies of the structural stability, electronic structure, optical and magneticproperties of nonmetal-doped TiO$_2$. The first section presents a comparisonstudy of the structural stability for X-anion and X-cation doped TiO$_2$ (X=B,C, Si, Ge, N, P, As, Sb, S, Se, Te, F, Cl, Br, and I), which reveals that thesites of nonmetal dopants (i.e., at O sites or at Ti sites) in TiO$_2$ aredetermined by the growth condition of doped TiO$_2$ and the dopants'electronegativities. The next section reviews the electronic structure, opticalabsorption and mechanism of the visible-light photocatalytic activity fornonmetal-doped TiO$_2$. The third section summarizes the origin of thespin-polarization and the magnetic coupling character in C- (N- and B-) dopedTiO$_2$.