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

Alexander N. Rudenko; Mikhail I. Katsnelson

doi:10.1103/physrevb.89.201408

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arXiv · 1404.0618

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

Alexander N. Rudenko·Mikhail I. Katsnelson

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Abstract

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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Alexander N. Rudenko, Mikhail I. Katsnelson. 2014-04-02. Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus. https://doi.org/10.1103/physrevb.89.201408

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