Effect of in contents on the electronic and optical properties of 2D GaN/InxGa1-xN heterostructures

Two-dimensional gallium nitride (2D GaN) has recently received considerable attention due to its excellent physical properties, including high stability, wide and tunable bandgap, and magnetism. 2D GaN offers an accessible way to apply in photocatalytic hydrogen production as composing to vdW heterostructures. Here, we report a first principles study based on the HSE06 functional for the 2D van der Waals (vdW) GaN/InxGa1-xN heterostructures with a tunable bandgap achieved through modulation of indium (In) contents. Such heterostructure is a bilayer vertically stacked by a monolayer of GaN and a monolayer of InxGa1-xN, both of which are graphite-like structures. In particular, the heterostructure bandgap decreases from 3.37 eV to 2.23 eV as In content increases from 0 to 0.5, accompanying by a significant transition from indirect to direct band gap. All of the studied heterostructures have suitable band edge positions for the redox potential of water decomposition at pH 0. Furthermore, increasing In content improves the visible light absorption, carrier mobility and establishes a more effective built-in electric field in the heterostructures. Our results prove that 2D GaN/InxGa1-xN heterostructure is highly suitable as a catalyst for photocatalytic water splitting and provides theoretical guidance for applying 2D GaN in photocatalytic hydrogen production.