Anisotropic surface phonon dispersion of a deuterium-terminated Si(110)-(1 × 1) surface studied by high-resolution electron-energy-loss spectroscopy and first-principles calculations: Isotope effect

Erina Kawamoto, Stephane Yu Matsushita, Yuta Okada, Chunping Hu, Kazuyuki Watanabe, Kenya Haga, Taro Yamada, Shozo Suto

Research output: Contribution to journalArticle

Abstract

The surface phonon dispersion of a deuterium-terminated Si(110)-(1 × 1) surface [D:Si(110)-(1 × 1)] is investigated by using high-resolution electron-energy-loss spectroscopy (HREELS) and first-principles calculations based on the density functional theory (DFT) with the local density approximation (LDA). The characteristics of D:Si(110)-(1 × 1) are unique compared to those of H:Si(110)-(1 × 1) (Matsushita et al., 2015) in terms of the resolved vibrational modes. By the HREELS, one-dimensional surface phonons consisting of D–Si stretching vibrations are observed above the bulk-phonon band energy edge of 64.5 meV. Ten modes are observed below this value, classified as surface, surface resonant, and bulk phonons according to the calculated energy dispersion as well as the depth profile of spectral density and displacement vectors. In particular, five D–Si bending modes are observed out of the seven theoretically predicted modes. The bending modes are strongly coupled with the displacements across the D and five Si layers. The DFT-LDA surface phonon dispersion is in good agreement with the experimental results except a few frequency/dispersion mismatches, as the structure optimized by DFT-LDA mismatches with the previous scanning tunneling microscopy (STM) results (Matsushita et al., 2015). D:Si(110)-(1 × 1) elucidates the nature of covalently bonded phonons and their characteristics both experimentally and theoretically.

Original languageEnglish
Article number121527
JournalSurface Science
Volume692
DOIs
Publication statusPublished - Feb 2020

Fingerprint

Deuterium
Electron energy loss spectroscopy
Isotopes
isotope effect
deuterium
energy dissipation
electron energy
Local density approximation
high resolution
Phonons
spectroscopy
Density functional theory
phonons
density functional theory
approximation
Spectral density
Scanning tunneling microscopy
Band structure
Stretching
energy bands

Keywords

  • D-terminated Si(110)
  • First-principles calculations
  • High-resolution electron-energy-loss spectroscopy
  • Isotope effect
  • Local density approximation
  • Surface phonon dispersion

Cite this

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title = "Anisotropic surface phonon dispersion of a deuterium-terminated Si(110)-(1 × 1) surface studied by high-resolution electron-energy-loss spectroscopy and first-principles calculations: Isotope effect",
abstract = "The surface phonon dispersion of a deuterium-terminated Si(110)-(1 × 1) surface [D:Si(110)-(1 × 1)] is investigated by using high-resolution electron-energy-loss spectroscopy (HREELS) and first-principles calculations based on the density functional theory (DFT) with the local density approximation (LDA). The characteristics of D:Si(110)-(1 × 1) are unique compared to those of H:Si(110)-(1 × 1) (Matsushita et al., 2015) in terms of the resolved vibrational modes. By the HREELS, one-dimensional surface phonons consisting of D–Si stretching vibrations are observed above the bulk-phonon band energy edge of 64.5 meV. Ten modes are observed below this value, classified as surface, surface resonant, and bulk phonons according to the calculated energy dispersion as well as the depth profile of spectral density and displacement vectors. In particular, five D–Si bending modes are observed out of the seven theoretically predicted modes. The bending modes are strongly coupled with the displacements across the D and five Si layers. The DFT-LDA surface phonon dispersion is in good agreement with the experimental results except a few frequency/dispersion mismatches, as the structure optimized by DFT-LDA mismatches with the previous scanning tunneling microscopy (STM) results (Matsushita et al., 2015). D:Si(110)-(1 × 1) elucidates the nature of covalently bonded phonons and their characteristics both experimentally and theoretically.",
keywords = "D-terminated Si(110), First-principles calculations, High-resolution electron-energy-loss spectroscopy, Isotope effect, Local density approximation, Surface phonon dispersion",
author = "Erina Kawamoto and Matsushita, {Stephane Yu} and Yuta Okada and Chunping Hu and Kazuyuki Watanabe and Kenya Haga and Taro Yamada and Shozo Suto",
year = "2020",
month = "2",
doi = "10.1016/j.susc.2019.121527",
language = "English",
volume = "692",
journal = "Surface Science",
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}

Anisotropic surface phonon dispersion of a deuterium-terminated Si(110)-(1 × 1) surface studied by high-resolution electron-energy-loss spectroscopy and first-principles calculations : Isotope effect. / Kawamoto, Erina; Matsushita, Stephane Yu; Okada, Yuta; Hu, Chunping; Watanabe, Kazuyuki; Haga, Kenya; Yamada, Taro; Suto, Shozo.

In: Surface Science, Vol. 692, 121527, 02.2020.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Anisotropic surface phonon dispersion of a deuterium-terminated Si(110)-(1 × 1) surface studied by high-resolution electron-energy-loss spectroscopy and first-principles calculations

T2 - Isotope effect

AU - Kawamoto, Erina

AU - Matsushita, Stephane Yu

AU - Okada, Yuta

AU - Hu, Chunping

AU - Watanabe, Kazuyuki

AU - Haga, Kenya

AU - Yamada, Taro

AU - Suto, Shozo

PY - 2020/2

Y1 - 2020/2

N2 - The surface phonon dispersion of a deuterium-terminated Si(110)-(1 × 1) surface [D:Si(110)-(1 × 1)] is investigated by using high-resolution electron-energy-loss spectroscopy (HREELS) and first-principles calculations based on the density functional theory (DFT) with the local density approximation (LDA). The characteristics of D:Si(110)-(1 × 1) are unique compared to those of H:Si(110)-(1 × 1) (Matsushita et al., 2015) in terms of the resolved vibrational modes. By the HREELS, one-dimensional surface phonons consisting of D–Si stretching vibrations are observed above the bulk-phonon band energy edge of 64.5 meV. Ten modes are observed below this value, classified as surface, surface resonant, and bulk phonons according to the calculated energy dispersion as well as the depth profile of spectral density and displacement vectors. In particular, five D–Si bending modes are observed out of the seven theoretically predicted modes. The bending modes are strongly coupled with the displacements across the D and five Si layers. The DFT-LDA surface phonon dispersion is in good agreement with the experimental results except a few frequency/dispersion mismatches, as the structure optimized by DFT-LDA mismatches with the previous scanning tunneling microscopy (STM) results (Matsushita et al., 2015). D:Si(110)-(1 × 1) elucidates the nature of covalently bonded phonons and their characteristics both experimentally and theoretically.

AB - The surface phonon dispersion of a deuterium-terminated Si(110)-(1 × 1) surface [D:Si(110)-(1 × 1)] is investigated by using high-resolution electron-energy-loss spectroscopy (HREELS) and first-principles calculations based on the density functional theory (DFT) with the local density approximation (LDA). The characteristics of D:Si(110)-(1 × 1) are unique compared to those of H:Si(110)-(1 × 1) (Matsushita et al., 2015) in terms of the resolved vibrational modes. By the HREELS, one-dimensional surface phonons consisting of D–Si stretching vibrations are observed above the bulk-phonon band energy edge of 64.5 meV. Ten modes are observed below this value, classified as surface, surface resonant, and bulk phonons according to the calculated energy dispersion as well as the depth profile of spectral density and displacement vectors. In particular, five D–Si bending modes are observed out of the seven theoretically predicted modes. The bending modes are strongly coupled with the displacements across the D and five Si layers. The DFT-LDA surface phonon dispersion is in good agreement with the experimental results except a few frequency/dispersion mismatches, as the structure optimized by DFT-LDA mismatches with the previous scanning tunneling microscopy (STM) results (Matsushita et al., 2015). D:Si(110)-(1 × 1) elucidates the nature of covalently bonded phonons and their characteristics both experimentally and theoretically.

KW - D-terminated Si(110)

KW - First-principles calculations

KW - High-resolution electron-energy-loss spectroscopy

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KW - Local density approximation

KW - Surface phonon dispersion

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