Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy

Hanrahan, Michael P.; Fought, Ellie L.; Windus, Theresa L.; Wheeler, Lance M.; Anderson, Nicholas C.; Neale, Nathan R.; Rossini, Aaron J.

doi:10.1021/acs.chemmater.7b03306

Title: Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy

Journal Article · Wed Nov 22 00:00:00 EST 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b03306· OSTI ID:1411957

Hanrahan, Michael P. ^[1]; Fought, Ellie L. ^[2];

^[2]; Wheeler, Lance M. ^[3]; Anderson, Nicholas C. ^[3];

^[3];

^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

The chemical and photophysical properties of silicon nanocrystals (Si NCs) are strongly dependent on the chemical composition and structure of their surfaces. Here we use fast magic angle spinning (MAS) and proton detection to enable the rapid acquisition of dipolar and scalar 2D 1H-29Si heteronuclear correlation (HETCOR) solid-state NMR spectra and reveal a molecular picture of hydride-terminated and alkyl-functionalized surfaces of Si NCs produced in a nonthermal plasma. 2D 1H-29Si HETCOR and dipolar 2D 1H-1H multiple-quantum correlation spectra illustrate that resonances from surface mono-, di-, and trihydride groups cannot be resolved, contrary to previous literature assignments. Instead the 2D NMR spectra illustrate that there is large distribution of 1H and 29Si chemical shifts for the surface hydride species in both the as-synthesized and functionalized Si NCs. However, proton-detected 1H-29Si refocused INEPT experiments can be used to unambiguously differentiate NMR signals from the different surface hydrides. Varying the 29Si evolution time in refocused INEPT experiments and fitting the oscillation of the NMR signals allows for the relative populations of the different surface hydrides to be estimated. This analysis confirms that monohydride species are the predominant surface species on the as-synthesized Si NCs. A reduction in the populations of the di- and trihydrides is observed upon functionalization with alkyl groups, consistent with our previous hypothesis that the trihydride, or silyl (*SiH3), group is primarily responsible for initiating surface functionalization reactions. Density functional theory (DFT) calculations were used to obtain quantum chemical structural models of the Si NC surface and reproduce the observed 1H and 29Si chemical shifts. The approaches outlined here will be useful to obtain a more detailed picture of surface structures for Si NCs and other hydride-passivated nanomaterials.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358; AC36-08GO28308

OSTI ID:: 1411957

Alternate ID(s):: OSTI ID: 1417141

Report Number(s):: IS-J-9500; NREL/JA-5900-69045; TRN: US1800289

Journal Information:: Chemistry of Materials, Vol. 29, Issue 24; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 27 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
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silicon nanoparticles
surface silicon hydride
silicon surface functionalization
solid-state NMR
29Si NMR
HETCOR
INEPT
DFT

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