Bandgap Engineering of Black Phosphorus-Based Nanostructures

In this work, first-principles calculations based on Density Functional Theory (DFT) were employed in order to investigate the electronic properties of Black Phosphorus and its 2D and 1D derivatives, named Phosphorene and Phosphorene Nanoribbons (PNRs) respectively. The electronic structures of the black phosphorus-based nanostructures were firstly examined. Our results demonstrate that all dimensions behave as semiconductors except for the zigzag nanoribbons which are shown to be metals. Furthermore, we extended our study to include different strategies to engineer the bandgap of the two-dimensional phosphorene and the one-dimensional phosphorene nanoribbons either by stacking a multiple number of the phosphorene layers, exercising a tensile or compressive strain or by edge-passivating the phosphorene nanoribbons with Hydrogen. Our study reveals that the bandgaps and the electronic properties of these black phosphorus-based nanostructures are very flexible and several approaches could be adopted in order to engineer them.