Effect of boron and nitrogen doping with native point defects on the vibrational properties of graphene

Md Sherajul Islam, Kenji Ushida, Satoru Tanaka, Takayuki Makino, Akihiro Hashimoto

研究成果: ジャーナルへの寄稿記事

12 引用 (Scopus)

抄録

Boron and nitrogen doping in graphene has important implications in graphene-based devices. We investigate systematically the vibrational properties of B- and N-doped graphene with vacancies using forced vibrational method. We have calculated the phonon density of states (PDOSs), typical mode patterns and phonon localization length for different concentration of B, N and vacancies. We find that the interference between native point defects and B or N dopant break down the phonon degeneracy at the Cyrillic capital letter GHE point of the LO and TO modes, distort and shift down the PDOSs significantly. We observe a broadening and softening of the Raman active E2g phonon mode with an increase of B and N atoms. The PDOS peaks for the mixture of vacancies and B or N atoms show the remarkable increase in the low-frequency region induced by their defect formations. Our computer experiments demonstrate that the disordered graphene show the spatially localized vibrations due to the resonant vibrations of the impurity atoms relative to the main C atoms. The calculated typical mode patterns for in-plane K point optical phonon modes indicate that the phonon is localized strongly within a region of several nanometers in the random disordered graphene structures. In particular, a typical localization length is on the order of ≈9.5 nm for B- and N-doping, ≈9 nm for mixture of B-doping and vacancy, and ≈8.5 nm for mixture of N-doping and vacancy concentrations of 20%. This study provides a useful basis for the understanding of a wide variety of physical properties such as thermal conductivity, specific heat capacity, and electron-phonon interaction, as well as in the experiments of infrared, Raman, and neutron-diffraction spectra of doped-graphene.

元の言語英語
ページ(範囲)35-43
ページ数9
ジャーナルComputational Materials Science
94
発行部数C
DOI
出版物ステータス出版済み - 11 1 2014

Fingerprint

Point Defects
Boron
Graphite
Graphene
Point defects
Phonon
point defects
Nitrogen
graphene
boron
Vacancies
Doping (additives)
Vacancy
nitrogen
Atoms
Density of States
Specific heat
atoms
Raman
specific heat

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

これを引用

Effect of boron and nitrogen doping with native point defects on the vibrational properties of graphene. / Islam, Md Sherajul; Ushida, Kenji; Tanaka, Satoru; Makino, Takayuki; Hashimoto, Akihiro.

:: Computational Materials Science, 巻 94, 番号 C, 01.11.2014, p. 35-43.

研究成果: ジャーナルへの寄稿記事

Islam, Md Sherajul ; Ushida, Kenji ; Tanaka, Satoru ; Makino, Takayuki ; Hashimoto, Akihiro. / Effect of boron and nitrogen doping with native point defects on the vibrational properties of graphene. :: Computational Materials Science. 2014 ; 巻 94, 番号 C. pp. 35-43.
@article{685243d6ebfe423c937a7ed305a64fed,
title = "Effect of boron and nitrogen doping with native point defects on the vibrational properties of graphene",
abstract = "Boron and nitrogen doping in graphene has important implications in graphene-based devices. We investigate systematically the vibrational properties of B- and N-doped graphene with vacancies using forced vibrational method. We have calculated the phonon density of states (PDOSs), typical mode patterns and phonon localization length for different concentration of B, N and vacancies. We find that the interference between native point defects and B or N dopant break down the phonon degeneracy at the Cyrillic capital letter GHE point of the LO and TO modes, distort and shift down the PDOSs significantly. We observe a broadening and softening of the Raman active E2g phonon mode with an increase of B and N atoms. The PDOS peaks for the mixture of vacancies and B or N atoms show the remarkable increase in the low-frequency region induced by their defect formations. Our computer experiments demonstrate that the disordered graphene show the spatially localized vibrations due to the resonant vibrations of the impurity atoms relative to the main C atoms. The calculated typical mode patterns for in-plane K point optical phonon modes indicate that the phonon is localized strongly within a region of several nanometers in the random disordered graphene structures. In particular, a typical localization length is on the order of ≈9.5 nm for B- and N-doping, ≈9 nm for mixture of B-doping and vacancy, and ≈8.5 nm for mixture of N-doping and vacancy concentrations of 20{\%}. This study provides a useful basis for the understanding of a wide variety of physical properties such as thermal conductivity, specific heat capacity, and electron-phonon interaction, as well as in the experiments of infrared, Raman, and neutron-diffraction spectra of doped-graphene.",
author = "Islam, {Md Sherajul} and Kenji Ushida and Satoru Tanaka and Takayuki Makino and Akihiro Hashimoto",
year = "2014",
month = "11",
day = "1",
doi = "10.1016/j.commatsci.2014.01.040",
language = "English",
volume = "94",
pages = "35--43",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "C",

}

TY - JOUR

T1 - Effect of boron and nitrogen doping with native point defects on the vibrational properties of graphene

AU - Islam, Md Sherajul

AU - Ushida, Kenji

AU - Tanaka, Satoru

AU - Makino, Takayuki

AU - Hashimoto, Akihiro

PY - 2014/11/1

Y1 - 2014/11/1

N2 - Boron and nitrogen doping in graphene has important implications in graphene-based devices. We investigate systematically the vibrational properties of B- and N-doped graphene with vacancies using forced vibrational method. We have calculated the phonon density of states (PDOSs), typical mode patterns and phonon localization length for different concentration of B, N and vacancies. We find that the interference between native point defects and B or N dopant break down the phonon degeneracy at the Cyrillic capital letter GHE point of the LO and TO modes, distort and shift down the PDOSs significantly. We observe a broadening and softening of the Raman active E2g phonon mode with an increase of B and N atoms. The PDOS peaks for the mixture of vacancies and B or N atoms show the remarkable increase in the low-frequency region induced by their defect formations. Our computer experiments demonstrate that the disordered graphene show the spatially localized vibrations due to the resonant vibrations of the impurity atoms relative to the main C atoms. The calculated typical mode patterns for in-plane K point optical phonon modes indicate that the phonon is localized strongly within a region of several nanometers in the random disordered graphene structures. In particular, a typical localization length is on the order of ≈9.5 nm for B- and N-doping, ≈9 nm for mixture of B-doping and vacancy, and ≈8.5 nm for mixture of N-doping and vacancy concentrations of 20%. This study provides a useful basis for the understanding of a wide variety of physical properties such as thermal conductivity, specific heat capacity, and electron-phonon interaction, as well as in the experiments of infrared, Raman, and neutron-diffraction spectra of doped-graphene.

AB - Boron and nitrogen doping in graphene has important implications in graphene-based devices. We investigate systematically the vibrational properties of B- and N-doped graphene with vacancies using forced vibrational method. We have calculated the phonon density of states (PDOSs), typical mode patterns and phonon localization length for different concentration of B, N and vacancies. We find that the interference between native point defects and B or N dopant break down the phonon degeneracy at the Cyrillic capital letter GHE point of the LO and TO modes, distort and shift down the PDOSs significantly. We observe a broadening and softening of the Raman active E2g phonon mode with an increase of B and N atoms. The PDOS peaks for the mixture of vacancies and B or N atoms show the remarkable increase in the low-frequency region induced by their defect formations. Our computer experiments demonstrate that the disordered graphene show the spatially localized vibrations due to the resonant vibrations of the impurity atoms relative to the main C atoms. The calculated typical mode patterns for in-plane K point optical phonon modes indicate that the phonon is localized strongly within a region of several nanometers in the random disordered graphene structures. In particular, a typical localization length is on the order of ≈9.5 nm for B- and N-doping, ≈9 nm for mixture of B-doping and vacancy, and ≈8.5 nm for mixture of N-doping and vacancy concentrations of 20%. This study provides a useful basis for the understanding of a wide variety of physical properties such as thermal conductivity, specific heat capacity, and electron-phonon interaction, as well as in the experiments of infrared, Raman, and neutron-diffraction spectra of doped-graphene.

UR - http://www.scopus.com/inward/record.url?scp=84926278116&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84926278116&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2014.01.040

DO - 10.1016/j.commatsci.2014.01.040

M3 - Article

AN - SCOPUS:84926278116

VL - 94

SP - 35

EP - 43

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - C

ER -