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arxiv: 1404.0618 · v2 · pith:HLOZKUZ2new · submitted 2014-04-02 · ❄️ cond-mat.mtrl-sci · cond-mat.mes-hall· cond-mat.str-el

Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus

classification ❄️ cond-mat.mtrl-sci cond-mat.mes-hallcond-mat.str-el
keywords bandbilayerblackdifferencemodelphosphorusstructuretight-binding
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By performing \emph{ab initio} calculations for one- to four-layer black phosphorus within the $GW$ approximation, we obtain a significant difference in the band gap ($\sim$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.

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