Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 37: Posters: Plasmonics, Electronic Structure and Spin-Orbit Interaction, Semiconductor and Insulator Surfaces, Nanostructures
O 37.71: Poster
Dienstag, 1. April 2014, 18:30–22:00, P2
Electronic structure of the polar ZnO(0001) surface with Ga and N substitution: A density functional theory study — •Jacek Piechota1, Jakub Sołtys1, and Stanisław Krukowski1,2 — 1ICM, University of Warsaw, ul. Pawińskiego 5a, 02-106 Warszawa, Poland — 2Institute of High Pressure Physics, Polish Academy of Sciences, ul. Sokołowska 29/37, 01-142 Warsaw, Poland
An extensive theoretical investigation of the polar ZnO(0001) surface, with Ga and N substitution for Zn and O, respectively, was performed. It was shown that some extra bands, located near the valence-band maximum, emerge due to dangling bonds existing at nonsaturated O or Zn layers. These dangling bonds were subsequently saturated by the hydrogen atoms. The surface related electron bands were than calculated for slabs where the Zn atom was substituted by the Ga atom, or the O atom by the N atom. In all cases, for different distances between the surface atoms and hydrogen saturation atoms the electric field within the ZnO slab was computed. It was demonstrated that the slab polarization depends on the distance between the slab surfaces and the hydrogen atoms. The Fermi level is pinned at both faces of the slab, and this fact determines the electric field within the slab. Also, the properties of the ZnO(0001) surface, as a function of the Fermi energy of the system, were examined. The obtained results were compared with experimental and other theoretical data.