A density functional theory study on the photocatalytic performance of PtS2 nanotubes with high carrier mobility for photocatalytic water splitting

Abstract

In this paper, the electronic and photocatalytic properties of PtS2 nanotubes have been further investigated by means of first-principles approach. We observed that the band gap of PtS2 nanotubes increases with the increase of the radius, while the strain energy decreases with the increase of the radius. Significantly, the electron mobility of PtS2 nanotubes was 1.34 × 103cm2V-1S-1, while the hole mobility was only 15.95 cm2V-1S-1. The band edge positions of PtS2 nanotubes at pH=0 can satisfy the requirement of the water splitting redox potential. Moreover, the band gap is decreased by strain regulation which should expand the light absorption range. Based on these important findings, we expect that PtS2 nanotubes will have great potential in photocatalytic material applications.