A study of 2D GeI₂/InTe van der Waals hetero bilayer as a photocatalyst material

The computational study of the van der Waals hetero (vdW) bilayer GeI₂/InTe has been carried out in present study. The isolated monolayer GeI₂and InTe have been studied first and the results were compared to the previous studies. The possible stackings are considered after the vdW interaction correction is applied in the structure relaxation. The vdW hetero bilayer stability has been checked from the phonon dispersion andab initioMolecular Dynamics calculations. The charge transfer from InTe to GeI₂monolayer. Type-II indirect band gap (1.98, 2.01 eV) is verified by the projected band structure and band alignment calculations. The vdW hetero bilayer is a superior photocatalyst for the pH value up to pH = 0 to 11. The optical properties are calculated from the complex dielectric constant. The absorption coefficient shows the enhance absorption of light in the visible and ultraviolet regions. The vdW hetero bilayer has shown low reflectivity (37%) and a high refractive index (2.80) in the visible region. The enhanced optical properties have shown its possible applications in optoelectronic devices.