Moiré patterns of twisted phosphorene bilayers: A comprehensive First-principles Study

2D moiré supercells, generated by relative twisting of vertically stacked 2D monolayer systems, has opened doors to tuning the structural and electronic properties of several 2D materials. As such, studies to deeply understand the structural and electronic properties of moiré systems due to lattice mismatch between the twisted 2D monolayers has become very promising for the future of materials science and engineering. Recently, we comprehensively studied the structural and electronic properties of twisted phosphorene bilayers under commensurate rotations. This study has revealed a weak periodic cohesive energy and an equilibrium average interlayer spacing as a function of the twist angles (~90.7° and 84.8° respectively). Interestingly, all the twisted bilayer systems were semiconductors with the bandgaps varying linearly at a rate of ~0.012 eV (within 3.1° - 20.0°) and remains a constant at about an average of ~0.56 eV for twist angles above ~20.0° at PBE level. It is expected that such interesting findings will provide a fundamental reference to deeply understand and analyze the complexity of phosphorene moiré structures and electronic properties and will make twisted phosphorene bilayers promising for nanoelectronics.