Electronic structure and absorption spectra of silicon nanocrystals with a halogen (Br, Cl) coating

Ab initio calculations of the electronic structure and frequency dependence of the imaginary part of the dielectric function for 1–2 nm silicon nanocrystals with the surface fully passivated with Cl or Br halogen atoms have been performed. According to these calculations, passivation with halogens r...

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Bibliographic Details
Published inJETP letters Vol. 106; no. 4; pp. 247 - 251
Main Authors Derbenyova, N. V., Konakov, A. A., Shvetsov, A. E., Burdov, V. A.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.08.2017
Springer Nature B.V
Subjects
Absorptance
Absorption spectra
Absorptivity
Atomic
Biological and Medical Physics
Biophysics
Bromine
Condensed Matter
Electronic structure
Electrons
Halogens
Hydrogen storage
Mathematical analysis
Molecular
Nanocrystals
Optical and Plasma Physics
Particle and Nuclear Physics
Passivity
Physics
Physics and Astronomy
Quantum Information Technology
Silicon
Solid State Physics
Spintronics
Surface chemistry
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Summary:Ab initio calculations of the electronic structure and frequency dependence of the imaginary part of the dielectric function for 1–2 nm silicon nanocrystals with the surface fully passivated with Cl or Br halogen atoms have been performed. According to these calculations, passivation with halogens results in the strong localization of valence electrons near the surface. As a result, the width of the band gap of a nanocrystal is noticeably narrowed and its absorptance decreases as compared to the case of hydrogen passivation. These effects are more pronounced in bromine-passivated nanocrystals.
ISSN:0021-3640
1090-6487
DOI:10.1134/S0021364017160068