Effect of vacancy defects on phonon properties of hydrogen passivated graphene nanoribbons

M. Sherajul Islam, Satoru Tanaka, Akihiro Hashimoto

研究成果: ジャーナルへの寄稿記事

9 引用 (Scopus)

抄録

The phonon properties of hydrogen-passivated armchair graphene nanoribbons (AGNRs) with different vacancy concentrations are investigated theoretically. We calculate the change in the phonon density of states (PDOSs) due to a broad range of vacancies and hydrogen passivation effects using forced vibrational method. A large downshift of prominent Raman active U point LO mode phonons with an increase of vacancy concentration or decrease of ribbon widths are observed. We find an increasing peak intensities for the C-H stretching mode with the decrease of ribbon width or the increase of defect density. An inserted vacancy concentration of 10% and higher induce the broadening and distorting of the PDOS peaks significantly. The localization properties of phonon due to defects were also studied. The typical mode pattern of K point iTO mode phonons show the spatial localized vibrations persuaded by armchair edges or vacancies, which are in conceptually good agreement with the large D band of the Raman spectra comes from the armchair-edges or the imperfections of crystal. The typical displacement pattern for C-H stretching mode shows a random displacement of H atoms in contrast to C atoms. Our simulation results show the significant impact of vacancy defects on the vibrational properties of GNRs.

元の言語英語
ページ(範囲)146-154
ページ数9
ジャーナルCarbon
80
発行部数1
DOI
出版物ステータス出版済み - 1 1 2014

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Nanoribbons
Carbon Nanotubes
Graphite
Graphene
Vacancies
Hydrogen
Defects
Phonons
Stretching
Atoms
Defect density
Passivation
Raman scattering
Crystals

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)

これを引用

Effect of vacancy defects on phonon properties of hydrogen passivated graphene nanoribbons. / Islam, M. Sherajul; Tanaka, Satoru; Hashimoto, Akihiro.

:: Carbon, 巻 80, 番号 1, 01.01.2014, p. 146-154.

研究成果: ジャーナルへの寄稿記事

Islam, M. Sherajul ; Tanaka, Satoru ; Hashimoto, Akihiro. / Effect of vacancy defects on phonon properties of hydrogen passivated graphene nanoribbons. :: Carbon. 2014 ; 巻 80, 番号 1. pp. 146-154.
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