Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells

Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also because it possesses a layer-number-dependent direct bandgap (in the range of 0.3 to 1.5 eV). On basis of the density functional theory calculations, we investigate electronic properties of the bilayer phosphorene with different stacking orders. We find that the direct bandgap of the bilayers can vary from 0.78 to 1.04 eV with three different stacking orders. In addition, a vertical electric field can further reduce the bandgap to 0.56 eV (at the field strength 0.5 V/Å). More importantly, we find that when a monolayer of MoS2 is superimposed with the p-type…