Dresden 2011 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 36: Poster Session II (Metals; Nanostructures at surfaces; Surface or interface magnetism; Spin-Orbit Interaction at Surfaces; Electron and spin dynamics; Surface dynamics; Methods; Theory and computation of electronic structure)

O 36.124: Poster

Dienstag, 15. März 2011, 18:30–22:00, P4

A Density Functional Theory Study of the TMG Adsorption on the GaN Surface — Maria Ptasińska¹, Jakub Sołtys¹, •Jacek Piechota¹, and Stanisław Krukowski^1,2 — ¹Interdisciplinary Centre for Materials Modelling, 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

TMG (trimetylogallium) and NH3 (ammonia) are widely used reactants in the metal organic chemical vapor deposition (MOCVD) technique used in the growth of the GaN thin films. We have recently examined theoretically, with the help of the density functional theory (DFT), TMG adsorption on the GaN(0001) surface in order to study formation of bonds between Ga and N. Dangling bonds on the GaN(0001) surface were saturated with the hydrogen atoms. The slab polarization, which is due to the dangling bonds present on the GaN(0001) surface, and energy of the system in the vicinity of TMG was computed for different distances between the surface atoms and TMG. We also studied TMG diffusion on the GaN surface. As a result, the energy path for diffusion from Top N to Hollow was obtained.