Berlin 2008 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 51: Poster IV

HL 51.47: Poster

Thursday, February 28, 2008, 16:30–19:00, Poster D

Density-Functional Tight-Binding Calculations on Functionalized ZnO Surfaces — •Ney Henrique Moreira, Andreia Luisa da Rosa, and Thomas Frauenheim — BCCMS, Universität Bremen, Am Fallturm 1, 28359, Bremen, Germany

Organic coated semiconductor materials have attracted a lot of attention due to their possible applications in electronic and optoelectronic devices, since organic molecules can induce significant changes on the electronic and optical properties of nanostructures when attached to their surfaces. Zinc oxide is usually recognized as one of the most promising materials for optoelectronics due its wide band-gap (3.3 eV), large excitonic binding energy, low cost and environmental friendly processability. Recent Density Functional Theory (DFT) based theoretical investigations [1-3] had enlightened the understanding of the geometry and electronic structure of bare ZnO surfaces and nanowires. In our present work we use the Density-Functional based Tight-Binding method to investigate polymer-functionalized ZnO surfaces. We demonstrate how the presence of organic molecules can change their physical properties when compared with bare surfaces.

[1] Xu H., Rosa AL., Frauenheim Th., et al. Appl. Phys. Lett., 91, Art. No. 031914 (2007).

[2] Fan W., Xu H., Rosa AL., Frauenheim Th., et al, Phys. Rev. B, 76, Art. No. 073302 (2007).

[3] Xu H., Zhang RQ., Zhang X., Rosa AL., and Frauenheim Th., Nanotech., 18, 485713(2007).