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Density Functional Modeling of Defects and Impurities in Silicon Materials

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Defects and Impurities in Silicon Materials

Part of the book series: Lecture Notes in Physics ((LNP,volume 916))

Abstract

This is a contribution targeted for early scientists, from both academia and industry, providing the grounds for defect modeling in silicon materials using density functional methods. It starts with a revision of the theoretical framework and tools, including relevant approximations such as the treatment of the exchange-correlation interactions and the use of pseudopotentials. It then describes how to step up from total energies, electron densities and Kohn-Sham states to the actual defect observables. Particular emphasis is given to the calculation of spectroscopic observables such as electrical levels, local vibrational modes, spin densities, migration barriers, and defect response to uniaxial stress. Each of these techniques is accompanied by examples of defect calculations. It is shown how these results can be crucial in unraveling a detailed picture of many complexes, including substitutional and interstitial impurities, dopants, transition metals, carbon, oxygen or hydrogen. In the last section we take a look at some developments in modeling defects in silicon nanostructures. While holding promising optical and magnetic properties, nano-silicon presents many challenges, particularly with regard to defect control, doping and electrical transport.

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Notes

  1. 1.

    All quantities are expressed in atomic units (unless otherwise specified). In this system of units, \(\hslash \), e, m and 4π ε 0 are taken to be unity, where e, m and ε 0 are the electron charge, electron mass, and the permittivity of vacuum respectively. The unit of length is 0.529 Å, and the unit of energy is 1 Hr = 27. 211 eV.

  2. 2.

    Hydrogen-containing problems are somewhat special, in the sense that electron-phonon coupling effects can be strong and in some cases have to be accounted for explicitly.

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  1. Department of Physics and I3N, University of Aveiro, Campus Santiago, 3810-193, Aveiro, Portugal

    José Coutinho

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  1. Shizuoka Institute of Science and Technology, Fukuroi, Japan

    Yutaka Yoshida

  2. Nuclear solid state physics, Katholieke Universiteit Leuven (KU Leuven), Leuven, Belgium

    Guido Langouche

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Coutinho, J. (2015). Density Functional Modeling of Defects and Impurities in Silicon Materials. In: Yoshida, Y., Langouche, G. (eds) Defects and Impurities in Silicon Materials. Lecture Notes in Physics, vol 916. Springer, Tokyo. https://doi.org/10.1007/978-4-431-55800-2_2

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