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Excited-State Properties of Thin Silicon Nanowires

Handbook of Materials Modeling

Abstract

Calculating many-electron interactions is crucial in determining excited-state properties of low-dimensional structures and is often beyond the capability of density functional theory, which is a ground-state theory. First-principles many-body perturbation theory can better describe many-electron effects and has been successfully employed to study excited-state properties of a wide range of solids. Such properties include quasiparticle energies, excitonic effects, and optical absorption spectra. In one-dimensional ultrathin silicon nanowires, which have been regarded as building blocks of nanoscale devices, many-electron interactions are substantially enhanced because of reduced dimensionality and weak electronic screening. If we employ many-body perturbation theory based on GW calculations for a silicon nanowire with a diameter of 1.2 nm, the quasiparticle band gap is 3.2 eV. This value is twice of that calculated from density functional theory. Excitonic effects and optical absorption spectra, which cannot be obtained solely from GW calculations, are obtained by solving the Bethe-Salpeter equation. The calculated electron-hole binding energy is 1.2 eV for the same sized silicon nanowire. This binding energy is about two orders of magnitude larger than those found in bulk semiconductors. Our results agree well with recent measurements.

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Acknowledgments

This work was supported by the National Science Foundation Grants No. DMR-02-05328, No. DMR-04-39768, No. SBE-01-23532, and No. DMR-1455346, the Department of Energy Grant No. DE-FG02-97ER45632 and No. DE-AC02-05CH11231, and the Air Force Office of Scientific Research (AFOSR) Grant No. FA9550-17-1-0304.

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  1. Department of Physics, Institute of Materials Science and Engineering, Washington University, St Louis, MO, USA

    Li Yang

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  1. Li Yang
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Correspondence to Li Yang .

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  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

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  1. Center for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, The University of Texas at Austin, Austin, TX, USA

    James R. Chelikowsky

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Yang, L. (2018). Excited-State Properties of Thin Silicon Nanowires. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_37-1

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  • DOI: https://doi.org/10.1007/978-3-319-50257-1_37-1

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  1. Latest

    Excited-State Properties of Thin Silicon Nanowires
    Published:
    26 June 2019

    DOI: https://doi.org/10.1007/978-3-319-50257-1_37-2

  2. Original

    Excited-State Properties of Thin Silicon Nanowires
    Published:
    11 September 2018

    DOI: https://doi.org/10.1007/978-3-319-50257-1_37-1

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