Dresden 2011 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 59: Poster Session III (Nanotribology; Polymeric biomolecular films; Organic electronics and photovoltaics, Covalent networks on surfaces; Phase transitions; Particles and clusters; Transparent conductive oxides)

O 59.20: Poster

Mittwoch, 16. März 2011, 17:30–21:00, P3

Heterostructural Interfaces: Structural and Electronic Properties of ZnO/Si from First Principles — •Benjamin Höffling, André Schleife, and Friedhelm Bechstedt — IFTO and ETSF, FSU Jena, Germany

The growth in computational power has greatly increased the possibilities and applications of parameter-free calculations. Ever more complex systems can be accurately modeled using ab-initio computational methods. One of the great challenges that remains is the construction of realistic geometric models of these systems. Interfaces between materials of different crystal structures are particularly challenging to model within the confines of repeated-supercell methodology. Since ZnO is being widely used as a transparent electrode in Si-based photovoltaics, the interface with silicon is of particular interest.

We present a method based on coincidence lattices and Density Functional Theory (DFT) calculations to create geometric models for heterostructural interfaces and construct a model structure for the interface between diamond structure Si and wurtzite ZnO. We then use this model to predict electronic properties using both DFT and modern quasiparticle theory based on hybrid functionals within the HSE03+GW approach. We predict band level alignment and the nature and location of electronic interface states. Our results concerning structural and electronic properties are compared to experimental and theoretical findings.