Investigation of Diameter Regulated SnS2 Nanotube for Photocatalytic Activity: A Hybrid Density Functional Calculation.

To explore the potential photocatalytic performance of SnS2 nanotube, we have employed density functional theory (DFT) to predict the photocatalytic performance of SnS2 single-walled nanotubes with HSE06 as exchange–correlation function. The strain energy and formation energy data show that the process of rolling up nanotube is endothermic and those related values decrease with the increasing radius as expected. Interestingly, the band gap values of SnS2 nanotube are significantly reduced compared to that of the monolayer, and increase gradually with the increase of the diameter of the nanotube (band gap from 1.67 to 2.58 eV) which should be used in visible light region. Remarkably, the electron mobility of the (50, 0) nanotube was 1454.76 cm2 V−1 s−1, while the hole mobility of nanotube was only 54.94 cm2 V−1 s−1, and the value difference in carrier mobility could promise low electron–hole recombination rate. The band gap edge position of SnS2 nanotubes confirmed that their powerful oxidation capacity. Combined with the above calculations, we hope that our research will provide a possible way to design novel photocatalysts. [ABSTRACT FROM AUTHOR]