Tunable Electronic and Optical Properties of MoGe 2 N 4 /AlN and MoSiGeN 4 /AlN van der Waals Heterostructures toward Optoelectronic and Photocatalytic Applications.

Van der Waals (vdW) heterostructures provide an effective strategy for exploring and expanding the potential applications of two-dimensional materials. In this study, we employ first-principles density functional theory (DFT) to investigate the geometric, electronic, and optical properties of MoGe₂N₄/AlN and MoSiGeN₄/AlN vdW heterostructures. The stable MoGe₂N₄/AlN heterostructure exhibits an indirect band gap semiconductor with a type-I band gap arrangement, making it suitable for optoelectronic devices. Conversely, the stable MoSiGeN₄/AlN heterostructure demonstrates various band gap arrangements depending on stacking modes, rendering it suitable for photocatalysis applications. Additionally, we analyze the effects of mechanical strain and vertical electric field on the electronic properties of these heterostructures. Our results indicate that both mechanical strain and vertical electric field can adjust the band gap. Notably, application of an electric field or mechanical strain leads to the transformation of the MoGe₂N₄/AlN heterostructure from a type-I to a type-II band alignment and from an indirect to a direct band transfer, while MoSiGeN₄/AlN can transition from a type-II to a type-I band alignment. Type-II band alignment is considered a feasible scheme for photocatalysis, photocells, and photovoltaics. The discovery of these characteristics suggests that MoGe₂N₄/AlN and MoSiGeN₄/AlN vdW heterostructures, despite their high lattice mismatch, hold promise as tunable optoelectronic materials with excellent performance in optoelectronic devices and photocatalysis. [ABSTRACT FROM AUTHOR]