A First-principles Study of Structural and Electronic Properties of Moire Patterns of Twisted Bilayer Phosphorene

The prudent assembly of monolayers of 2D vdW nanomaterials into multilayer heterostructures with moire potentials has opened a new area of research and methods to engineer multilayer systems with fascinating novel properties. Interests to explore the fundamental aspects of moire patterns of twisted bilayer phosphorene (TBP) has recently been on the rise. In our first-principles study, we explored the novel structural and electronic properties of some TBP by considering the anisotropic properties of phosphorene monolayer coupled with the layer-dependent electronic properties and twisting of one layer relative to the other. Preliminarily, our results show that the equilibrium interlayer distance, the cohesive energy, the electronic band structures, and the distribution of the valence band and conduction bands of TBP strongly depend on the stacking arrangement, the twist angles, and the local strains. We will discuss our findings in our presentation.