Donor levels in Si nanowires determined by hybrid-functional calculations

Riccardo Rurali, Bálint Aradi, Thomas Frauenheim, A. Gali

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The accurate determination of doping levels is critical in the optimization of devices. However, the experimental identification of these levels in thin nanowires is not straightforward, while the accurate calculation of these ionization energies is challenging. We study typical donors in 110 and 111 silicon nanowires, showing that (i) the donor wave function is highly localized in the quantum confinement regime; (ii) there is a simple connection between the hyperfine constant and ionization energy; (iii) the ionization energies are deeper than those obtained within standard density-functional theory, though the difference decreases for larger wires; (iv) the doping efficiency for diameters d>10 nm is comparable with that of bulk silicon at room temperature.

Original languageEnglish
Article number115303
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number11
DOIs
Publication statusPublished - Mar 3 2009

Fingerprint

Ionization potential
Nanowires
nanowires
Silicon
ionization
Doping (additives)
Quantum confinement
silicon
Wave functions
Density functional theory
energy
wave functions
wire
Wire
density functional theory
optimization
room temperature
Temperature

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Donor levels in Si nanowires determined by hybrid-functional calculations. / Rurali, Riccardo; Aradi, Bálint; Frauenheim, Thomas; Gali, A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 79, No. 11, 115303, 03.03.2009.

Research output: Contribution to journalArticle

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