Application of density functional theory and photoelectron spectra to the adsorption and reaction of H2S on Si (100)

Tsung Fan Teng, Chun Yi Chou, Wei Hsiu Hung, Jyh Chiang Jiang

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The adsorption and reaction of H2S on a Si(100) surface were investigated using density functional theory (DFT) and X-ray photoelectron spectra (XPS). The decomposition of H2S results in the formation of S adatoms via a HS species. We propose four reaction paths for the decomposition of adsorbed H2S; the corresponding structural conformations of H 2S, HS, and S species are presented. The density of states and electron density difference were utilized to illustrate the interaction between S-containing species and surface Si atoms. The interaction of the surface Si atom and the H atom of H2S facilitates the decomposition of adsorbed H2S. The assignments of XPS data are correlated with the proposed intermediates during the thermal decomposition of H2S.

Original languageEnglish
Pages (from-to)19203-19209
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number39
DOIs
Publication statusPublished - 2011 Oct 6

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Photoelectrons
Density functional theory
photoelectrons
density functional theory
Decomposition
decomposition
Adsorption
Atoms
adsorption
atoms
X rays
Adatoms
adatoms
thermal decomposition
Carrier concentration
Conformations
Pyrolysis
x rays
interactions

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Application of density functional theory and photoelectron spectra to the adsorption and reaction of H2S on Si (100). / Teng, Tsung Fan; Chou, Chun Yi; Hung, Wei Hsiu; Jiang, Jyh Chiang.

In: Journal of Physical Chemistry C, Vol. 115, No. 39, 06.10.2011, p. 19203-19209.

Research output: Contribution to journalArticle

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