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

• Published in: Journal of physical chemistry. C Vol. 126; no. 19; pp. 8278 - 8286
• Main Authors: Holovský, Jakub, Šebera, Jakub, Sychrovský, Vladimír, Zemen, Jan, De Wolf, Stefaan, Ballif, Christophe
• Format: Journal Article
• Language: English
• Published: American Chemical Society 19.05.2022
• Subjects: C: Chemical and Catalytic Reactivity at Interfaces

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...