Epitaxial growth of black phosphorene monolayer on ZnO(110) substrate

As a new generation of semiconductor materials, two-dimensional black phosphorene (BlackP) has broad application prospects because of its tunable band gap and high carrier mobility. However, BlackP cannot be directly prepared on a large scale at present, which limits its further research and application. Molecular beam epitaxy is a widely used way to grow single crystal films with higher epitaxial quality, which is promising for preparing BlackP. Herein, four potential substrates ZnO(110), GaN(110), BP(110) and SiC(110) were screened, and the growth of BlackP on these substrates was studied based on first principles. Our study shows that the structure of black phosphorus monolayer on ZnO(110) is stable and P diffusion on this surface has desirable properties for BlackP growth. This study provides useful guidances for the effective preparation of BlackP and the growth of other two-dimensional materials.