Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

Dominik Kriegner*, Simone Assali, Abderrezak Belabbes, Tanja Etzelstorfer, Václav Holý, Tobias Schülli, Friedhelm Bechstedt, Erik P.A.M. Bakkers, Günther Bauer, Julian Stangl

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

We present structural characterization of the wurtzite crystal structure of GaP nanowires, which were recently shown to have a direct electronic band gap. The structural parameters of the wurtzite phase do consist of two lattice parameters and one internal degree of freedom, determining the Ga-P bond length along the c direction. Using density functional theory calculations, we study the influence of the internal degree of freedom on the band structure. By synchrotron x-ray diffraction studies near the Ga-K edge we determine the lattice parameters a=3.8419 Å and c=6.3353 Å as well as the internal degree of freedom u=0.37385 with high accuracy. We find that different Ga-P bond lengths are not equal, in contrast to the case in the zinc blende bulk phase. As a result, a spontaneous polarization is predicted for wurtzite GaP.

Original languageEnglish (US)
Article number115315
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number11
DOIs
StatePublished - Sep 30 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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