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

2014/04/30 by Alexander N. Rudenko, Mikhail I. Katsnelson · 2 citations
Physics and Astronomy · #cond-mat.mtrl-sci #cond-mat.mes-hall #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.89.201408

published as Phys. Rev. B 89, 201408 (2014) · 6 pages, 4 figures, 1 table, minor changes

arxiv created 2014/06/02 · arxiv updated 2014/06/25

Abstract

By performing ab initio calculations for one- to four-layer black phosphorus within the GW 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.

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