Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations
Type
ArticleAuthors
Holovský, Jakub
Šebera, Jakub

Sychrovský, Vladimír

Zemen, Jan
De Wolf, Stefaan

Ballif, Christophe
KAUST Department
Physical Science and Engineering (PSE) DivisionMaterial Science and Engineering Program
KAUST Solar Center (KSC)
Date
2022-05-09Embargo End Date
2023-05-09Permanent link to this record
http://hdl.handle.net/10754/676737
Metadata
Show full item recordAbstract
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.1c09766Sponsors
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)Additional Links
https://pubs.acs.org/doi/10.1021/acs.jpcc.1c09766ae974a485f413a2113503eed53cd6c53
10.1021/acs.jpcc.1c09766