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HL: Fachverband Halbleiterphysik

HL 114: Oxides: Bulk, films and interfaces

HL 114.1: Vortrag

Freitag, 4. April 2014, 09:30–09:45, POT 251

Structural and Electronic Properties of Si/ZnO Interfaces from ab-initio Quasiparticle Calculations — •Benjamin Höffling and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena

Transparent conducting oxides like ZnO are widely used in Si-based photovoltaics. The fundamental properties of the Si/ZnO interface, however, remain poorly understood. We have employed Density Functional Theory and modern many-body perturbation theory using non-local exchange-correlation functionals and Hedin's GW method to a model interface derived from lattice coincidence considerations and the minimization of dangling bonds. We present results describing the atomic structure, electronic band offsets, interface states and the influence of passivation at the interface. We also discuss how band offsets derived from mesoscopic alignment methods like the Shockley-Anderson model or Tersoff's branch point method compare to the microscopic results.