[SY-O2] Symposium O-2

[SY-O2] Theoretical study of the effects of boron doping on the electronic structure of g-C₃N₄/TiO₂(001) heterojunction

^○Jianhong Dai, Yan Song (Harbin Institute of Technology at weihai, China)

The formation of g-C₃N₄/TiO₂(001) heterojunction between anatase TiO₂ crystal and graphite-like carbon nitride can decrease the recombination of photo-generated electron-hole pairs, and improve the charge transfer properties. The influence of boron doping on the stability and electronic structures of g-C₃N₄/TiO₂(001) interfaces were studied by first principles calculations. The stable g-C₃N₄/TiO₂(001) interface and possible occupations of boron dopant in the interface were studied by comparing the formation energies of different configurations. The boron was found to be easily doped in the g-C₃N₄/TiO₂(001) interfacial zone. The electronic structures of g-C₃N₄/TiO₂(001) interface and boron doped systems were evaluated. Strong bonding interactions between the g-C₃N₄ and TiO₂(001) were found in the g-C₃N₄/TiO₂(001) interface, and the boron dopant can improve the charge transfers between g-C₃N₄ and TiO₂(001). Therefore, the boron may improve the photocatalytic properties of g-C₃N₄/TiO₂(001) heterojunction.