Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC 3 and BC 6 N semiconductors

Bohayra Mortazavi, Masoud Shahrokhi, Mostafa Raeisi, Xiaoying Zhuang, Luiz Felipe C. Pereira, Timon Rabczuk

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Carbon based two-dimensional (2D)materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C 3 N)and boron-carbide (BC 3 )exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC 6 N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC 3 and BC 6 N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC 3 and BC 6 N monolayers. Our first principles results reveal that BC 3 and BC 6 N present high elastic moduli of 256 and 305 N/m, and tensile strengths of 29.0 and 33.4 N/m, with room temperature lattice thermal conductivities of 410 and 1710 W/m.K, respectively. Notably, the thermal conductivity of BC 6 N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC 3 and BC 6 N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC 3 and BC 6 N occur in the visible range of the electromagnetic spectrum. Our results reveal outstandingly high mechanical properties and thermal conductivity along with attractive electronic and optical features of BC 3 and BC 6 N nanosheets and present them as promising candidates to design novel nanodevices.

Original languageEnglish
Pages (from-to)733-742
Number of pages10
JournalCarbon
Volume149
DOIs
Publication statusPublished - 2019 Aug 1

Fingerprint

Graphite
Graphene
Monolayers
Thermal conductivity
Semiconductor materials
Boron carbide
Carbon nitride
Mechanical stability
Nanosheets
Polyaniline
Dispersions
Stoichiometry
Electronic structure
Energy gap
Tensile strength
Carbon
Physical properties
Elastic moduli
Polarization
Mechanical properties

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

Cite this

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC 3 and BC 6 N semiconductors . / Mortazavi, Bohayra; Shahrokhi, Masoud; Raeisi, Mostafa; Zhuang, Xiaoying; Pereira, Luiz Felipe C.; Rabczuk, Timon.

In: Carbon, Vol. 149, 01.08.2019, p. 733-742.

Research output: Contribution to journalArticle

Mortazavi, Bohayra ; Shahrokhi, Masoud ; Raeisi, Mostafa ; Zhuang, Xiaoying ; Pereira, Luiz Felipe C. ; Rabczuk, Timon. / Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC 3 and BC 6 N semiconductors In: Carbon. 2019 ; Vol. 149. pp. 733-742.
@article{1c603ce3360147a69f188aca2a8ad679,
title = "Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC 3 and BC 6 N semiconductors",
abstract = "Carbon based two-dimensional (2D)materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C 3 N)and boron-carbide (BC 3 )exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC 6 N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC 3 and BC 6 N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC 3 and BC 6 N monolayers. Our first principles results reveal that BC 3 and BC 6 N present high elastic moduli of 256 and 305 N/m, and tensile strengths of 29.0 and 33.4 N/m, with room temperature lattice thermal conductivities of 410 and 1710 W/m.K, respectively. Notably, the thermal conductivity of BC 6 N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC 3 and BC 6 N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC 3 and BC 6 N occur in the visible range of the electromagnetic spectrum. Our results reveal outstandingly high mechanical properties and thermal conductivity along with attractive electronic and optical features of BC 3 and BC 6 N nanosheets and present them as promising candidates to design novel nanodevices.",
author = "Bohayra Mortazavi and Masoud Shahrokhi and Mostafa Raeisi and Xiaoying Zhuang and Pereira, {Luiz Felipe C.} and Timon Rabczuk",
year = "2019",
month = "8",
day = "1",
doi = "10.1016/j.carbon.2019.04.084",
language = "English",
volume = "149",
pages = "733--742",
journal = "Carbon",
issn = "0008-6223",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC 3 and BC 6 N semiconductors

AU - Mortazavi, Bohayra

AU - Shahrokhi, Masoud

AU - Raeisi, Mostafa

AU - Zhuang, Xiaoying

AU - Pereira, Luiz Felipe C.

AU - Rabczuk, Timon

PY - 2019/8/1

Y1 - 2019/8/1

N2 - Carbon based two-dimensional (2D)materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C 3 N)and boron-carbide (BC 3 )exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC 6 N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC 3 and BC 6 N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC 3 and BC 6 N monolayers. Our first principles results reveal that BC 3 and BC 6 N present high elastic moduli of 256 and 305 N/m, and tensile strengths of 29.0 and 33.4 N/m, with room temperature lattice thermal conductivities of 410 and 1710 W/m.K, respectively. Notably, the thermal conductivity of BC 6 N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC 3 and BC 6 N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC 3 and BC 6 N occur in the visible range of the electromagnetic spectrum. Our results reveal outstandingly high mechanical properties and thermal conductivity along with attractive electronic and optical features of BC 3 and BC 6 N nanosheets and present them as promising candidates to design novel nanodevices.

AB - Carbon based two-dimensional (2D)materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C 3 N)and boron-carbide (BC 3 )exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC 6 N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC 3 and BC 6 N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC 3 and BC 6 N monolayers. Our first principles results reveal that BC 3 and BC 6 N present high elastic moduli of 256 and 305 N/m, and tensile strengths of 29.0 and 33.4 N/m, with room temperature lattice thermal conductivities of 410 and 1710 W/m.K, respectively. Notably, the thermal conductivity of BC 6 N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC 3 and BC 6 N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC 3 and BC 6 N occur in the visible range of the electromagnetic spectrum. Our results reveal outstandingly high mechanical properties and thermal conductivity along with attractive electronic and optical features of BC 3 and BC 6 N nanosheets and present them as promising candidates to design novel nanodevices.

UR - http://www.scopus.com/inward/record.url?scp=85065133500&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85065133500&partnerID=8YFLogxK

U2 - 10.1016/j.carbon.2019.04.084

DO - 10.1016/j.carbon.2019.04.084

M3 - Article

VL - 149

SP - 733

EP - 742

JO - Carbon

JF - Carbon

SN - 0008-6223

ER -