Dresden 2011 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 60: Poster Session IV (Solid/liquid interfaces; Semiconductors; Oxides and insulators; Graphene; Plasmonics and nanooptics; Electronic Structure; Surface chemical reactions; Heterogeneous catalysis)

O 60.9: Poster

Mittwoch, 16. März 2011, 17:30–21:00, P4

Density functional calculation of electronic surface structure and Fe adsorption on ZnO (0001) and (0001) — •Sougata Pal, Torben Jasper-Toennies, Michael Hack, and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, Universität Kiel, Germany

The structure and electronic properties of the ZnO(0001) and ZnO(0001) surfaces as studied by density functional calculations will be presented. The stability of the surface has already been investigated by various groups [1,2,3]. The electronic surface band structure, however, in particular the existence of surface states and the differences between experimental band dispersion for both terminations, still appears to pose open problems [4,5]. To address these issues, we compare Kohn Sham band structures and electrostatic potentials close to the surface for the relaxed (1x1)-surface, (2x2) vacancy reconstructions, and surfaces with pits. In particular the effect of the bending of the electrostatic potential at the surface on the eigenstates is quantified.

Comparing the adsorption energies of Fe atoms for various adsorption sites on ZnO(0001), the fcc hollow position turned out to be energetically favorable. The oxidation state of the Fe atom is derived from the projected density of states.

[1] G. Kresse et al., Phys. Rev. B 68, 245409 (2003).

[2] M.-H. Du et al., Phys. Rev. B 78, 155424 (2008).

[3] M. Valtiner et al., Phys. Rev. Lett. 103, 065502 (2009).

[4] K. Ozawa et al., Phys. Rev. B 79, 075314 (2009).

[5] J. Dumont et al., Appl. Phys. Lett. 95, 132102 (2009).