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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68407700:21230/22:00358338

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

126

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

8278-8286

Kód UT WoS článku

000804933700009

EID výsledku v databázi Scopus

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