Ab initio effective deformation potentials of phosphorene and consistency checks

作者：Elahi Mohammad; Pourfath Mahdi^*

来源：Journal of Physics: Condensed Matter , 2018, 30(22): 225701.

DOI：10.1088/1361-648X/aabdf4

• density functional theory
• phonon
• electronic structure
• electron-phonon interaction
• deformation potential
• group theory
• phosphorene

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 D-2h(7) 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.

• 出版日期2018-6-6