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

D. Kriegner, S. Assali, A. Belabbes, T. Etzelstorfer, V. Holy, T.U. Schülli, F. Bechstedt, E.P.A.M. Bakkers, G. Bauer, J. Stangl

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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 ° A and c = 6.3353 °A 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
Article number115315
Pages (from-to)115315-1/7
Number of pages7
JournalPhysical Review B
Volume88
Issue number11
DOIs
Publication statusPublished - 2013

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