Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus
arXiv:1404.0618 · doi:10.1103/PhysRevB.89.201408
Abstract
By performing \emph{ab initio} calculations for one- to four-layer black phosphorus within the approximation, we obtain a significant difference in the band gap (1.5 eV), which is in line with recent experimental data. The results are analyzed in terms of the constructed four-band tight-binding model, which gives accurate descriptions of the mono- and bilayer band structure near the band gap, and reveal an important role of the interlayer hoppings, which are largely responsible for the obtained gap difference.
6 pages, 4 figures, 1 table, minor changes
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