Regensburg 2010 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 61: Poster II: Materials, Interfaces and Heterostructures

HL 61.40: Poster

Donnerstag, 25. März 2010, 18:00–20:00, Poster D1

Energy Level Alignment at Si interfaces with photovoltaic oxides by ab-initio quasiparticle calculations — •Benjamin Höffling, André Schleife, Frank Fuchs, Claudia Rödl, and Friedhelm Bechstedt — European Theoretical Spectroscopy Facility and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Germany

Transparent conducting oxides (TCOs) are widely used as transparent electrodes in solar cells and other optoelectric and photovoltaic devices. Consequently, their interfaces with silicon are of great interest for a wide range of technical applications. The electronic band structures at the Si-oxide interfaces are controversially discussed in literature. We employ modern quasiparticle theory based on hybrid functionals and the GW approximation to obtain electronic band structures including gaps with a high accuracy for silicon and the TCOs In2O3, ZnO and SnO2. The resulting quasiparticle electronic structures are used to derive band discontinuities by two different methods, a modified Tersoff method employing the branch-point energy as charge neutrality level and the Shockley-Anderson model via the electron affinity rule employing the vacuum level as reference energy for band alignment. For the resulting Si-oxide interfaces we observe a tendency for staggered or even misaligned type-II heterostructures.