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 37.76: Poster
Dienstag, 1. April 2014, 18:30–22:00, P2
A density functional theory study of the structural and electronic properties of the GaN(000-1) surface — •Jacek Piechota1, Maria Ptasińska1, Jakub Sołtys1, and Stanisław Krukowski1,2 — 1ICM, University of Warsaw, Pawińskiego 5a, 02-106 Warsaw, Poland — 2Institute of High Pressure Physics, Polish Academy of Sciences ul. Sokołowska 29/37, 01-142 Warsaw, Poland
Nitrogen terminated GaN(000-1) surface was studied using the density functional theory (DFT). It was shown that some extra bands, located near the valence-band maximum, emerge due to dangling bonds existing at nonsaturated N or Ga surfaces, respectively. These dangling bonds were subsequently saturated by the hydrogen atoms. The surface related electron bands were calculated for different distances between the surface atoms and hydrogen saturation atoms. The electric field within the GaN slab was computed, showing 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 GaN(000-1) surface, as a function of the Fermi energy of the system, were examined. The obtained results were compared with experimental and earlier theoretical investigations data.