Nanoporous graphene: A 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • Bohayra Mortazavi
  • Mohamed E. Madjet
  • Masoud Shahrokhi
  • Said Ahzi
  • Xiaoying Zhuang
  • Timon Rabczuk

Externe Organisationen

  • Bauhaus-Universität Weimar
  • Qatar Environment and Energy Research Institute
  • Razi University
  • Duy Tan University
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)377-384
Seitenumfang8
FachzeitschriftCARBON
Jahrgang147
Frühes Online-Datum9 März 2019
PublikationsstatusVeröffentlicht - Juni 2019

Abstract

Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical response, thermal conductivity and electronic/optical properties of single-layer NPG using the density functional theory and molecular dynamics simulations. Along the armchair direction, NPG was found to exhibit higher tensile strength and thermal conductivity by factors of 1.6 and 2.3, respectively, in comparison with the zigzag direction. Despite of showing high rigidity and tensile strength, NPG was predicted to show around two orders of magnitude suppressed thermal conductivity than graphene. Results based on GGA/PBE highlight that NPG monolayer presents semiconducting electronic character with a direct band-gap of 0.68 eV. According to the HSE06 estimation, NPG monolayer shows a band-gap of 0.88 eV, very promising for the application in nanoelectronics. Optical results reveal that NPG nanomembranes can absorb the visible, IR and NIR light. This work highlights the outstanding physics of NPG, as a novel porous carbon based two-dimensional material, which may serve as a promising candidate to design advanced nanoelectronics, nanooptics and energy conversion systems.

ASJC Scopus Sachgebiete

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Nanoporous graphene: A 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties. / Mortazavi, Bohayra; Madjet, Mohamed E.; Shahrokhi, Masoud et al.
in: CARBON, Jahrgang 147, 06.2019, S. 377-384.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Mortazavi B, Madjet ME, Shahrokhi M, Ahzi S, Zhuang X, Rabczuk T. Nanoporous graphene: A 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties. CARBON. 2019 Jun;147:377-384. Epub 2019 Mär 9. doi: 10.48550/arXiv.1903.03931, 10.1016/j.carbon.2019.03.018
Mortazavi, Bohayra ; Madjet, Mohamed E. ; Shahrokhi, Masoud et al. / Nanoporous graphene : A 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties. in: CARBON. 2019 ; Jahrgang 147. S. 377-384.
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note = "Funding information: B. M. and T. R. greatly acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132 ). B. M. and X. Z. particularly appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany{\textquoteright}s Excellence Strategy within the Cluster of Excellence PhoenixD ( EXC 2122 , Project ID 390833453 ).",
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T2 - A 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties

AU - Mortazavi, Bohayra

AU - Madjet, Mohamed E.

AU - Shahrokhi, Masoud

AU - Ahzi, Said

AU - Zhuang, Xiaoying

AU - Rabczuk, Timon

N1 - Funding information: B. M. and T. R. greatly acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132 ). B. M. and X. Z. particularly appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD ( EXC 2122 , Project ID 390833453 ).

PY - 2019/6

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N2 - Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical response, thermal conductivity and electronic/optical properties of single-layer NPG using the density functional theory and molecular dynamics simulations. Along the armchair direction, NPG was found to exhibit higher tensile strength and thermal conductivity by factors of 1.6 and 2.3, respectively, in comparison with the zigzag direction. Despite of showing high rigidity and tensile strength, NPG was predicted to show around two orders of magnitude suppressed thermal conductivity than graphene. Results based on GGA/PBE highlight that NPG monolayer presents semiconducting electronic character with a direct band-gap of 0.68 eV. According to the HSE06 estimation, NPG monolayer shows a band-gap of 0.88 eV, very promising for the application in nanoelectronics. Optical results reveal that NPG nanomembranes can absorb the visible, IR and NIR light. This work highlights the outstanding physics of NPG, as a novel porous carbon based two-dimensional material, which may serve as a promising candidate to design advanced nanoelectronics, nanooptics and energy conversion systems.

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