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Ilia Ponomarev1, Peter Kroll2

  • 1Department of Chemistry and Biochemistry, The University of Texas at Arlington, 700 Planetarium Place, Arlington, TX 76019, USA. ilia.ponomarev@mavs.uta.edu.

Materials (Basel, Switzerland)
|September 13, 2018
PubMed
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This study links silicon nitride structure to 29Si NMR chemical shifts using DFT. Findings help interpret NMR spectra for crystalline and amorphous silicon nitride materials.

Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Chemistry

Background:

  • Nuclear Magnetic Resonance (NMR) spectroscopy is crucial for characterizing materials.
  • Silicon nitride (Si₃N₄) is a vital ceramic with diverse applications.
  • Understanding the relationship between Si₃N₄ structure and NMR spectra is key for material analysis.

Purpose of the Study:

  • To correlate local atomic structures in silicon nitride with 29Si NMR chemical shifts (δiso).
  • To enhance the interpretation of experimental 29Si NMR data for silicon nitride compounds.
  • To provide a computational framework for predicting NMR properties based on structural models.

Main Methods:

  • Density Functional Theory (DFT) calculations utilizing the Gauge-Included Projector Augmented Wave (GIPAW) method.
Keywords:
DFTGIPAWNMRsilicon nitride

Related Experiment Videos

  • Structural modeling of crystalline (including hypothetical) and amorphous silicon nitride.
  • Analysis of chemical shifts for various silicon coordination environments (Si[4], Si[5], Si[6]).

    • Main Results:

    • Good agreement between calculated and experimental 29Si NMR data for tetrahedral (Si[4]) and octahedral (Si[6]) silicon in crystalline Si₃N₄.
    • Prediction of a -120 ppm chemical shift for trigonal-bipyramidal (Si[5]) silicon.
    • Quantification of the influence of Si-N bond lengths and angles on 29Si NMR chemical shifts.
    • Interpretation of amorphous silicon nitride peak asymmetry due to proximity of a fifth nitrogen neighbor.
    • Analysis of silicon dicarbodiimide and silicon diimide structures and their NMR signatures.

    Conclusions:

    • The study establishes a strong link between local structure and 29Si NMR chemical shifts in silicon nitrides.
    • Computational methods (DFT-GIPAW) are validated for predicting and interpreting 29Si NMR spectra.
    • The findings enable more detailed structural analysis of crystalline, amorphous, and functionalized silicon nitride materials from NMR data.