Stacking dependence of carrier transport properties in multilayered black phosphorous

A. Sengupta, M. Audiffred, T. Heine, T. A. Niehaus

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We employ a hierarchical approach in density functional theory (DFT), with structural simulations performed with generalized gradient approximation (GGA) and the bandstructure, carrier effective masses and optical properties evaluated with the meta-generalized gradient approximation (MGGA). The carrier transmission in the various black phosphorous sheets was carried out with the non-equilibrium green's function (NEGF) approach. The results show that ACA stacking has the highest electron and hole transmission probabilities. The results show tunability for a wide range of band-gaps, carrier effective masses and transmission with a great promise for lattice engineering (stacking order and layers) in black phosphorous.

Original languageEnglish
Article number075001
JournalJournal of Physics Condensed Matter
Volume28
Issue number7
DOIs
Publication statusPublished - 2016 Jan 25

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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