Berlin 2008 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 48: ZnO: Preparation and characterization II

HL 48.3: Talk

Thursday, February 28, 2008, 10:00–10:15, ER 164

DFT/DFTB simulations of ZnO in bulk, surfaces, and nanostructures — •Christian Fisker — Dept. of Physics and Nanotechnology, Aalborg University, Denmark

As a large band gap semiconductor with the ability to form many different nanostructures, ZnO has gained a lot of interest in the scientific community. Numerical modelling using Density Functional Theory (DFT) has proven more difficult, as the complexity of the Zn d-orbitals greatly limits the size of the modelled system. A much more scalable treatment can be attained using Density Functional based Tight Binding (DFTB).

DFTB parameters for zinc oxide are presented in a manner that both the band gap and crystal structure of bulk ZnO are well reproduced. Surface geometry optimisations are tested against DFT calculations with good results, and the model is applied to calculating geometries and electronic properties of larger systems including nanowires.