The 9th International Conference on Multiscale Materials Modeling

Presentation information

Symposium

O. Tribology and Interface: Multi-Scale, Multi-Physics, and Multi-Chemistry Phenomena in Friction, Lubrication, Wear, and Adhesion

[SY-O2] Symposium O-2

Mon. Oct 29, 2018 3:45 PM - 5:30 PM Room5

Chairs: Mark Owen Robbins(Johns Hopkins University, United States of America), Tasuku Onodera(Hitachi, Ltd., Japan)

[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.