Electronic and optical properties of C-N-codoped TiO2: A first-principles GGA+U investigation

TL;DR

This study uses first-principles calculations to show that C-N codoping in TiO2 enhances visible light absorption and reduces band gaps, indicating improved photocatalytic potential due to synergistic effects.

Contribution

It provides a detailed theoretical analysis of how C-N codoping modifies TiO2's electronic and optical properties, highlighting the synergistic effects over single doping.

Findings

C-N codoping introduces 2p states in the band gap.

Band gaps decrease with doping, shifting absorption to longer wavelengths.

C-N codoped TiO2 shows superior visible light response.

Abstract

Electronic structures and optical properties of C-N-codoped anatase TiO2 were calculated by using GGA+U method based on the density functional theory. The calculated results showed that the N-doped, C-doped, and C-N-codoped TiO2 produced 2p states in band gap, and the band gaps of the three doped systems decreased compared with the pure TiO2. According to the optical results, the band edges of the three doped systems shifted to the long wavelength region, and the visible optical absorption from 450 to 800 nm was observed. Moreover, the visible light response of C-N-codoped TiO2 was better than the C or N single doped TiO2, indicating that there was a synergistic effect for the C-N-codoped TiO2, which offseted the deficiencies of C or N-doped TiO2.