We study the incorporation of Mg atoms into the InN(0001) surface. Energies and atomic geometries are described within density functional theory, while the electronic structure is investigated by an approximate quasiparticle method that yields a gap value of 0.7 eV for bulk InN. The formation of substitutional Mg is energetically favored in the surface layer. The surface electronic structure is less influenced by Mg-derived states. The Fermi level is pinned by In-derived surface states. With increasing depth of Mg beneath the surface the Fermi-level position moves toward the valence band top, suggesting formation of holes and, hence, p-doping of Mg in bulk-like layers.
Bibliographical noteFunding Information:
We acknowledge financial support by the EU ITN RAINBOW (grant No. 2008-2133278) and the SFB 25 IR-ON of FFW (Austria).
ASJC Scopus subject areas
- General Physics and Astronomy