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

Abstract

This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO${}_2$. The first section presents a comparison study 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 the sites of nonmetal dopants (i.e., at O sites or at Ti sites) in TiO${}_2$ are determined by the growth condition of doped TiO${}_2$ and the dopants' electronegativities. The next section reviews the electronic structure, optical absorption and mechanism of the visible-light photocatalytic activity for nonmetal-doped TiO${}_2$. The third section summarizes the origin of the spin-polarization and the magnetic coupling character in C- (N- and B-) doped TiO${}_2$.

21 pages, 24 figures, 3 tables

References in corpus (1)

• Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2

Cited by in corpus (1)

• Rutile TiO2 Bulk Structural and Vibrational Properties: A DFT Study on the Importance of Pseudopotentials