Prediction of 2D IV-V semiconductors: Flexible monolayers with tunable bandgap and strong optical absorption as water-splitting photocatalysts

Seeking novel photocatalysts for water splitting is one of the tasks in developing 2D materials. In the framework of density functional theory, we predict a family of 2D pentagonal sheets called penta-XY2 (X = Si, Ge, and Sn; Y = P, As, and Sb), and modulate their properties via strain engineering. Penta-XY2 monolayers exhibit flexible and anisotropic mechanical properties, due to their low in-plane Young's modulus in the range of 19-42 N m-1. All six XY2 sheets are semiconductors with a band gap ranging from 2.07 eV to 2.51 eV, and the positions of their conduction and valence band edges match well with the reaction potentials of H+/H2 and O2/H2O, so they are suitable for photocatalytic water splitting. Under tensile/compression strains, the band gaps, band edge positions and light absorption of GeAs, SnP2 and SnAs2 could be tuned to improve their photocatalytic performance.