Role of Interlayer Coupling on the Evolution of Band Edges in Few-Layer Phosphorene

V. Wang, Y. C. Liu, Y. Kawazoe, W. T. Geng

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38 Citations (Scopus)


Using first-principles calculations, we have investigated the evolution of band edges in few-layer phosphorene as a function of the number of P layers. Our results predict that monolayer phosphorene is an indirect band gap semiconductor and its valence band edge is extremely sensitive to strain. Its band gap could undergo an indirect-to-direct transition under a lattice expansion as small as 1% along the zigzag direction. A semiempirical interlayer coupling model is proposed, which can reproduce the evolution of valence band edges obtained by first-principles calculations well. We conclude that the interlayer coupling plays a dominant role in the evolution of the band edges via decreasing both band gap and carrier effective masses with the increase of phosphorene thickness. Scrutiny of the orbital-decomposed band structure provides a better understanding of the upward shift of the valence band maximum, surpassing that of the conduction band minimum.

Original languageEnglish
Pages (from-to)4876-4883
Number of pages8
JournalJournal of Physical Chemistry Letters
Issue number24
Publication statusPublished - 2015 Dec 17


  • first-principles calculations
  • orbital-decomposed band structure
  • phosphorene
  • semiempirical interlayer coupling


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