Density functional study of X monodoped and codoped (X=C, N, S, F) anatase TiO2

TL;DR

This study uses density functional theory to explore how nonmetallic dopants like C, N, S, and F alter the electronic structure of anatase TiO2, proposing a passivation approach to modify its band edges for potential applications.

Contribution

It provides a detailed theoretical analysis of monodoping and codoping effects in TiO2, introducing a novel passivation strategy to tune its electronic properties.

Findings

Nonmetallic impurities substitute O or Ti sites in TiO2.

Optimized structures support valence state conclusions.

Proposed codoping modifies TiO2 band edges effectively.

Abstract

Using density-functional theory calculations within the generalized gradient corrected approximation, the models that nonmetallic impurities X substituted for O or Ti sites in anatase TiO2 were investigated. The conclusion of the valence states of nonmetallic impurities X substituted for O or Ti sites in TiO2 is also supported by the results of optimized cell parameters and the local structures. Furthermore, an effective nonmetallic passivated codoping approach to modify the band edges of TiO2 is proposed.