First-principle study on optical properties of N—La-codoped anatase TiO

The electronic structures, deformation charge density, dipole moment, and optical properties of N—La-codoped anatase titanium dioxide (TiO₂) are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory (DFT). The optical properties of two-ion-doped TiO₂ are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N—La-doped TiO₂, a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO₂ models redshift to the visible-light region.