Eur. Phys. J. B 42, 351-359 (2004)
https://doi.org/10.1140/epjb/e2004-00390-7

Electronic structure of wurtzite and zinc-blende AlN

¹ Laboratoire de Chimie Physique - Matière et Rayonnement, Université Pierre et Marie Curie, UMR-CNRS 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05, France
² CRHEA/CNRS, rue B. Gregory, Sophia Antipolis, 06560 Valbonne, France
³ CEA-CNRS research group “Nanophysique et Semiconducteurs", Laboratoire de Spectrométrie Physique, Université Joseph Fourier, CEA/DRFMC/SP2M, 17 avenue des Martyrs, 38054 Grenoble, France

Corresponding author: ^a jonnard@ccr.jussieu.fr

Received: 18 August 2004
Revised: 25 October 2004
Published online: 23 December 2004

Abstract

The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using X-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and partial theoretical densities of states (DOS), as well as the total DOS and the band structure, are calculated by using the full potential linearized augmented plane wave method, within the framework of the density functional theory. There is a relatively good agreement between the experimental spectra and the theoretical DOS, showing a large hybridization of the valence states all along the valence band. The discrepancies between the experimental and theoretical DOS, appearing towards the high binding energies, are ascribed to an underestimation of the valence band width in the calculations, or to extra states in the optical and ionic gaps due to the presence of point defects or impurities. Differences between the wurtzite and zinc-blende phases are small and reflect the slight variations between the atomic arrangements of both phases.