Ab initio studies on atomic and electronic structures of black phosphorus

The atomic and electronic properties of black phosphorus (BP), which has been recently shown to have potential application as anode material for lithium ion batteries, are studied via ab initio calculations. The calculations reveal that the interlayer interaction in BP is Van der Waals Keesom force, which is critical to the formation of the layered structure. Interestingly, we also found that the small band gap of bulk BP (0.19 eV) when compared with that of single layer BP (0.75 eV) is partly because of the interlayer Van der Waals interaction in BP. The change in a materials band structure because of Van der Waals interaction is rarely reported in literature.