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

Abstract

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.