Modeling the influences of Ag or Au nanoparticles on the solar energy absorption and photocatalytic properties of N-TiO2

Metallic nanoparticles have unique optical properties such as localized surface plasmon resonance (LSPR) effect, which can be used to improve the energy absorption and photocatalytic properties of semiconductor bases. In this paper, we construct a model to study the influence of Ag or Au nanoparticles (cubes or spheres) on the solar energy absorption and photocatalytic properties of nitrogen doped TiO2 (or N-TiO2). Effects of specific nanoparticle coupling parameters, such as particle shape, size, doping period (metal-metal distance) and separation distance (metal-semiconductor distance), on the properties of N-TiO2 are studied in detail. We show that the photocurrent improvement can be optimized by setting suitable geometric parameters. In particular, the separation distance between metallic nanoparticles and N-TiO2D should be around 6-7 nm, and the period of doping P should be around 360 nm. The silver cubes with edge length L=120nm show the best performance. The results can help the design of solar energy materials, in which metallic nanoparticles may play an important role.