Details
| Original language | English |
|---|---|
| Pages (from-to) | 733-742 |
| Number of pages | 10 |
| Journal | CARBON |
| Volume | 149 |
| Early online date | 26 Apr 2019 |
| Publication status | Published - Aug 2019 |
Abstract
Carbon based two-dimensional (2D)materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C3N)and boron-carbide (BC3)exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC6N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC3 and BC6N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC3 and BC6N monolayers. Our first principles results reveal that BC3 and BC6N 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 BC6N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC3 and BC6N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC3 and BC6N 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 BC3 and BC6N nanosheets and present them as promising candidates to design novel nanodevices.
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
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In: CARBON, Vol. 149, 08.2019, p. 733-742.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors
AU - Mortazavi, Bohayra
AU - Shahrokhi, Masoud
AU - Raeisi, Mostafa
AU - Zhuang, Xiaoying
AU - Pereira, Luiz Felipe C.
AU - Rabczuk, Timon
N1 - Funding information: B.M. and T.R. acknowledge financial support from the European Research Council for the COMBAT project (Grant no. 615132 ). B. M. and X. Z. particularly appreciate funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453 ). L.F.C.P. acknowledges financial support from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) for the project “Thermal and electronic transport in 2D materials” (Grant no. 309961/2017 ).
PY - 2019/8
Y1 - 2019/8
N2 - Carbon based two-dimensional (2D)materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C3N)and boron-carbide (BC3)exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC6N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC3 and BC6N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC3 and BC6N monolayers. Our first principles results reveal that BC3 and BC6N 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 BC6N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC3 and BC6N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC3 and BC6N 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 BC3 and BC6N 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 (C3N)and boron-carbide (BC3)exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC6N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC3 and BC6N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC3 and BC6N monolayers. Our first principles results reveal that BC3 and BC6N 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 BC6N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC3 and BC6N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC3 and BC6N 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 BC3 and BC6N nanosheets and present them as promising candidates to design novel nanodevices.
UR - http://www.scopus.com/inward/record.url?scp=85065133500&partnerID=8YFLogxK
U2 - 10.48550/arXiv.1905.06819
DO - 10.48550/arXiv.1905.06819
M3 - Article
AN - SCOPUS:85065133500
VL - 149
SP - 733
EP - 742
JO - CARBON
JF - CARBON
SN - 0008-6223
ER -