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Paper   IPM / Nano-Sciences / 15409
School of Nano Science
  Title:   Ab initio effective deformation potentials of phosphorene and consistency checks
1.  Mohammad Elahi
2.  Mehdi Pourfath
  Status:   Published
  Journal: J. Physics: Condens. Matter
  Vol.:  30
  Year:  2018
  Pages:   225701
  Publisher(s):   IOP Publishing Ltd
  Supported by:  IPM
Electron-phonon interaction in single-layer phosphorene is studied from first principles based on the density functional theory, using finite displacement method. Scattering rates and mobility are numerically evaluated for carriers in the conduction and valence bands. A criterion for the selection of phonon wave-vector in scatterings is proposed. Scattering selection rules are studied, utilizing group theory for the structure with D72h space group symmetry. Approximate analytical formulas for scattering rates, adopting the anisotropy intrinsic to phosphorene, are derived, and effective deformation potentials are evaluated by fitting the formulas to numerical scattering rates extracted from ab initio calculations.

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