Dresden 2009 – wissenschaftliches Programm
O 17.1: Vortrag
Dienstag, 24. März 2009, 10:30–10:45, SCH A01
Oxygen adatoms at SrTiO3(001): A density-functional theory study — •Hannes Guhl1, Wolfram Miller1, and Karsten Reuter2 — 1Institut für Kristallzüchtung, Max-Born-Str. 2, D-12489 Berlin, Germany — 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Apart from its use in photo-catalytic and sensing applications, the SrTiO3(001) surface is also receiving increasing attention as a suitable substrate material for thin film growth. For the latter context the numerous reported surface reconstructions, partly in sensitive dependence of the applied annealing temperature, indicate a complex surface kinetics, which needs to be understood and controlled when aiming at growth experiments tailored to the atomic-scale. As a first step in this direction we carry out density-functional theory calculations addressing the energetics and electronic properties of adsorbed oxygen atoms at both regular terminations of SrTiO3(001). With the bonding at the SrO-termination in general stronger than at the TiO2-termination, we find in both cases that the most stable adsorption site does not correspond to the one expected from a continuation of the perovskite lattice. Instead, the ad-atom forms a strong bond to a surface oxygen atom that is reminiscent of the oxygen-oxygen bond in SrO2. Mapping the potential energy surface for lateral adatom motion away from the stable site, the obtained diffusion barriers are about 0.8 eV in the isolated ad-atom limit. This suggests that, at least at the studied ideal terminations, oxygen mobility is not a major bottleneck under typical growth conditions.