Two dimensional ZnO/AlN composites used for photocatalytic water-splitting: a hybrid density functional study

Using hybrid density functionals, we study the interfacial interactions and electronic properties of ZnO/AlN composites with the consideration of rotation angles and biaxial strains in order to enhance the photocatalytic performance for water-splitting. The different rotated composites, and −2% strained, original, and 2% strained ZnO/AlN composites can be easily prepared owing to the negative interface formation energies. The bandgaps and band alignments of ZnO/AlN composites can be significantly tuned by biaxial strains. Particularly, the appropriate bandgap for visible light absorption, proper band alignment for spontaneous water-splitting, and the formed electric field promoting photoinduced carrier separation make the 2% strained ZnO/AlN composite a potential candidate for photocatalytic water-splitting. This work shines some light on designing two dimensional heterostructured photocatalysts.