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Surface Magnetism: Relativistic Effects at Semiconductor Interfaces and Solar Cells

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High Performance Computing in Science and Engineering ‘12

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Abstract

Ab initio calculations of the electronic g-tensor of paramagnetic states at surfaces and solar cells are presented, whereby special emphasis is given onto the influence of relativistic effects. After discussing the numerical requirements for such calculations, we show that for silicon surfaces the g-tensor varies critically with the hydrogen coverage, and provides an exceptionally characteristic property. This holds also in the case of powder spectra where only the isotropic part g av is available from experiments. Extending our calculations onto microcrystalline 3C-SiC, our study explains why sol-gel grown undoped material can serve as an excellent acceptor material for an effective charge separation in organic solar cells: Due to an auto-doping mechanism by surface-induced states it fits excellently into the energy level scheme of this kind of solar cell and has the potential to replace the usually used rather expensive fullerenes.

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Notes

  1. 1.

    In comparison with cells based on amorphous silicon suffer less from the notorious light-induced degradation, known as the Staebler-Wronski effect [7]. Best cell performance is, however, achieved for material grown close to the transition to amorphous growth [8].

  2. 2.

    In the scalar relativistic treatment Φ L is caculated solving Dirac’s equation but thereby ignoring spin-orbit interactions. This leaves the electron spin as a “good” quantum number. Already in a scalar relativistic treatment, s-like wave functions diverge at the nuclear site (if the nucleus is taken to be a point charge).

  3. 3.

    For spin-polarized calculations, the second spin channel is realized by doubling the k-point set.

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Acknowledgements

We gratefully acknowledge financial support from the DFG as well as supercomputer time provided by the HLRS Stuttgart and the Paderborn PC2.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095, Paderborn, Germany

    U. Gerstmann, M. Rohrmüller, N. J. Vollmers, A. Konopka, S. Greulich-Weber, E. Rauls, M. Landmann, S. Sanna, A. Riefer & W. G. Schmidt

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  1. U. Gerstmann
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  2. M. Rohrmüller
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  3. N. J. Vollmers
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  4. A. Konopka
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  5. S. Greulich-Weber
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  6. E. Rauls
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  7. M. Landmann
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  8. S. Sanna
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  9. A. Riefer
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  10. W. G. Schmidt
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Corresponding author

Correspondence to W. G. Schmidt .

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Editors and Affiliations

  1. Zentrum für Informationsdienste, und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Helmholtzstr. 10, Dresden, 01069, Germany

    Wolfgang E. Nagel

  2. , Abteilung für Angewandte Mathematik, Universität Freiburg, Hermann-Herder Str. 10, Freiburg, 79104, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum, Stuttgart (HLRS), Universität Stuttgart, Nobelstr. 19, Stuttgart, 70569, Germany

    Michael M. Resch

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Gerstmann, U. et al. (2013). Surface Magnetism: Relativistic Effects at Semiconductor Interfaces and Solar Cells. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘12. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-33374-3_12

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