Tensile effect on photocatalytic and optoelectronic properties of MoS2 for hydrogen production: DFT study

The structural, electronic, optical, transport and photocatalytic properties of the 2D-MoS2 compound are investigated by the density functional theory approach. The results revealed that applying the tensile effect can significantly impact the material's properties. MoS2 is a p-type semiconductor with a bandgap energy of 1.66, 1.66, and 2.36 eV along [100], [010], and [001], respectively. The bandgap decreases as the percentage of applied tensile effect increases. Aside from its potential use in water splitting, MoS2 can also detect certain toxins and gases. The study also explored the transport properties of MoS2 and found that it has strong electrical conductivity (1.21 1018 S cm-1 s-1) and a weak electrical resistivity (8.26 10-19 omega cm s). Overall, the findings of this work showed that the photocatalytic capacity of MoS2 is improved with the application of the tensile strain.