Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00558152" target="_blank" >RIV/61388963:_____/22:00558152 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21230/22:00358338
Result on the web
<a href="https://doi.org/10.1021/acs.jpcc.1c09766" target="_blank" >https://doi.org/10.1021/acs.jpcc.1c09766</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.1c09766" target="_blank" >10.1021/acs.jpcc.1c09766</a>
Alternative languages
Result language
angličtina
Original language name
Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations
Original language description
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 112¯ and 1¯ 1¯ 2 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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
1932-7455
Volume of the periodical
126
Issue of the periodical within the volume
19
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
8278-8286
UT code for WoS article
000804933700009
EID of the result in the Scopus database
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