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O: Fachverband Oberflächenphysik

O 58: Poster Session III (Solid/liquid interfaces; Metals; Semiconductors; Oxides and insulators)

O 58.54: Poster

Mittwoch, 28. März 2012, 18:15–21:45, Poster B

Theoretical investigation of the Zn, O, O2, and H2O adsorption on the polar ZnO(0001) and ZnO(000-1) surfaces — Jakub Sołtys¹, •Jacek Piechota¹, and Stanisław Krukowski^1,2 — ¹Interdisciplinary Centre for Materials Modelling, University of Warsaw, Pawińskiego 5a, 02-106 Warsaw, Poland — ²Institute of High Pressure Physics (UNIPRESS), Polish Academy of Sciences, Sokołowska 29/37, 01-142 Warsaw, Poland

Performed density functional theory simulations of adsorption of the Zn and O atoms, as well as O2 and H2O molecules on the polar ZnO(0001) and ZnO(000-1) surfaces clarify the principal processes, important for growth of ZnO from the vapor. Demonstrated results indicate that Zn atom is adsorbed at both ZnO surfaces without any energy barrier, but with ultimately different adsorption energies: 0.34 eV for the metallic, and 3.37 for the nonmetallic surface, respectively. In contrast, O atoms are attached very strongly at both polar surfaces, with energies equal to 5.47 eV for the metallic and 2.47 eV for the nonmetallic surface, respectively. The difference between both polar surfaces is the highest for adsorption of molecular oxygen, the O2 molecule is adsorbed on the Zn-face with the energy of 2.45 eV, while in contrast is not adsorbed at the oxygen face of ZnO at all. Some results of adsorption of H2O at both ZnO surfaces are also presented.