Electronic and optical properties of two-dimensional GaN/ZnO heterojunction tuned by different stacking configurations

Two-dimensional (2D) semiconductors show novel electronic and optoelectronic applications due to their excellent performance. The van der Waals (vdW) heterostructures are also a new method for the design of low dimensional optoelectronic devices. However, their fundamental electronic structure and optical properties are sensitive to stacking configurations. Herein, we perform systematic first-principle calculations for monolayer GaN and ZnO by six different stacking styles. The results suggest that the bonding type and stability vary with the stacking method. Chemical bonding and vdW interaction are respectively observed in different models. However, the carrier mobilities for different models are all enhanced after integration. Both type I and II band alignment can be generated from different stacking models. The optical properties suggest high absorptivity in the solar-blind region. This study is an early stage for the design and synthesis of photodetectors or solar cells based on 2D GaN/ZnO heterojunctions and also opens a far-ranging research interest in optoelectronic materials and devices with more advanced semiconductor materials.