Berlin 2015 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 81: Heterostructures and interfaces
HL 81.1: Talk
Thursday, March 19, 2015, 15:00–15:15, EW 201
Structural and Electronic Properties of Si-ZnO and Si-In2O3 Interfaces from First Principles — •Benjamin Höffling1,2 and Friedhelm Bechstedt1,2 — 1Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany — 2European Theoretical Spectroscopy Facility (ETSF)
We develop a method for the construction of atomic models of heterostructural interfaces based on coincidence lattices, maximum bond saturation, and total energy minimization, which enables us to construct model geometries for the interface between diamond structure Si, bcc-In2O3 and wurtzite-ZnO. In particular we investigate the Si(001)-In2O3(001), the Si(001)-ZnO(1010) and the Si(001)-ZnO(2023) interface by means of density functional theory (DFT). We predict electronic properties of the interface using both DFT and modern quasiparticle theory based on semilocal exchange-correlation functionals and examine electronic band discontinuities as well as the details of the interface electronic structure. The influence strain and charge transfer on the electronic density of states is discussed.
The band offsets and, hence, the efficiency of Si-TCO based devices depend crucially on the charge transfer at the interface, i. e. on the nature of the chemical bonds at the junction.