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

0558152 - ÚOCHB 2023 RIV US eng J - Journal Article
Holovský, J. - Šebera, Jakub - Sychrovský, Vladimír - Zemen, J. - De Wolf, S. - Ballif, C.
Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations.
Journal of Physical Chemistry C. Roč. 126, č. 19 (2022), s. 8278-8286. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR(CZ) GA18-14990S
Institutional support: RVO:61388963
Keywords : H-terminated Si(111) * dissolved oxygen * infrared spectroscopy
OECD category: Physical chemistry
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcc.1c09766

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.
Permanent Link: http://hdl.handle.net/11104/0331950