Berlin 2012 – scientific programme
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MA: Fachverband Magnetismus
MA 22: Joint Session "Topological Insulators II" (jointly with DS, HL, O, TT)
MA 22.4: Talk
Wednesday, March 28, 2012, 10:15–10:30, EB 301
Theoretical study on the reactive chemical doping of the Bi2Se3 surface — •Janos Kiss1,2, Stanislav Chadov1,2, and Claudia Felser1,2 — 1Institute of Inorganic Chemistry and Analytical Chemistry, Johannes Gutenberg University, Mainz — 2Max Planck Institute for Chemical Physics of Solids, Dresden, Germany
Recent experimental results have shown that the surface of Bi2Se3 exposed to air will become n-type doped. Furthermore, the surface gradually undergoes an oxidation reaction leading to a degradation of the surface transport properties, where the contribution of the topological surface states are consequently decreasing. This is expected to be caused by Se vacancies. However, the formation mechanism of this vacancies and the interaction of moisture -i.e. water- with Bi2Se3 is still not clarified. Therefore, we will present the results of our large scale ab-initio calculations and molecular dynamics simulations in order to investigate the effect of Se vacancies and the reactivity of water upon the electronic and atomic structure of the surface.