First-principles calculations on pure and Y-doped anatase TiO2

摘要

Using the First principles calculations,the crystal structure,band gap,total and partial density of states (DOS) of anatase TiO2 and anatase TiO2 doped with Yttrium were calculated by a plane-wave pseudopotential (PWPP) method based on density functional theory (DFT).The generalized gradient approximation (GGA) based on exchange-correlation energy optimization was employed to calculate them.From the calculation results,the band gap of anatase TiO2 and Y3+ doped TiO2 are about 2.15eV and 0.86eV.The calculated results demonstrated that the mixing of Yttrium (Y) dopants induces states with original titanium 3d and oxygen 2p valence band attributes to the band gap narrowing.This can enhance the photocatalytic activity of anatase TiO2.