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    Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations

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    Type
    Article
    Authors
    Holovský, Jakub cc
    Šebera, Jakub cc
    Sychrovský, Vladimír cc
    Zemen, Jan
    De Wolf, Stefaan cc
    Ballif, Christophe
    KAUST Department
    Physical Science and Engineering (PSE) Division
    Material Science and Engineering Program
    KAUST Solar Center (KSC)
    Date
    2022-05-09
    Embargo End Date
    2023-05-09
    Permanent link to this record
    http://hdl.handle.net/10754/676737
    
    Metadata
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    Abstract
    In this work, we use periodic density functional theory (periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed hydrogenated Si(111) surfaces. We compare Si(111)-(1 × 1) surfaces etched by dilute HF and NH4F, featuring two vibrational patterns that systematically appear together. They are attributed to vibrations observed on vicinal surfaces featuring 112̅ and 1̅1̅2 steps terminated with monohydrides and dihydrides, respectively. For the first time, we fully assign vibration patterns of realistic silicon surfaces with variable nanoroughness directly by periodic DFT simulations involving contributions from isolated species but also contributions from highly coupled species forming standing waves. This work opens the path to a better quantitative characterization of imperfect and nanorough Si(111) surfaces from vibrational spectra.
    Citation
    Holovský, J., Šebera, J., Sychrovský, V., Zemen, J., De Wolf, S., & Ballif, C. (2022). Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.1c09766
    Sponsors
    Funded by the Czech Science Foundation grant no. 18-14990S and the Czech Ministry of Education, Youth and Sports grant no. CZ. 02.1.01/0.0/0.0/15_003/0000464─“Centre of Advanced Photovoltaics”.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.1c09766
    Additional Links
    https://pubs.acs.org/doi/10.1021/acs.jpcc.1c09766
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcc.1c09766
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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