Exploring the properties of Zr 2 CO 2 /GaS van der Waals heterostructures for optoelectronic applications.

We investigate the structural, electronic, and optical properties of eight possible Zr 2 CO 2 /GaS van der Waals (vdW) heterostructures using first-principles calculations based on a hybrid functional. These structures display favorable stability, indicated by matching crystal structures and negative formation energies. In all considered configurations, these heterostructures act as indirect band gap semiconductors with a type-II band alignment, allowing efficient electron-hole separation. Optical studies reveal their suitability for optoelectronic applications. Zr 2 CO 2 /GaS under 4% biaxial compressive strain meets the criteria for photocatalytic water splitting, suggesting their potential for electronic and optoelectronic devices in the visible spectrum. Our findings present prospects for advanced photocatalytic materials and optical devices.