A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Bohayra Mortazavi
  • Masoud Shahrokhi
  • Fazel Shojaei
  • Timon Rabczuk
  • Xiaoying Zhuang
  • Alexander V Shapeev

Organisationseinheiten

Externe Organisationen

  • Islamic Azad University, Kermanshah Branch
  • Persian Gulf University
  • Tongji University
  • Skolkovo Innovation Center
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Details

OriginalspracheEnglisch
Seiten (von - bis)4324-4333
Seitenumfang10
FachzeitschriftNANOSCALE
Jahrgang14
Ausgabenummer11
PublikationsstatusVeröffentlicht - 7 März 2022

Abstract

Carbon nitride nanomembranes are currently among the most appealing two-dimensional (2D) materials. As a nonstop endeavor in this field, a novel 2D fused aromatic nanoporous network with a C5N stoichiometry has been most recently synthesized. Inspired by this experimental advance and exciting physics of nanoporous carbon nitrides, herein we conduct extensive density functional theory calculations to explore the electronic, optical and photocatalytic properties of the C5N monolayer. In order to examine the dynamic stability and evaluate the mechanical and heat transport properties under ambient conditions, we employ state of the art methods on the basis of machine-learning interatomic potentials. The C5N monolayer is found to be a direct band gap semiconductor, with a band-gap of 2.63 eV according to the HSE06 method. The obtained results confirm the dynamic stability, remarkable tensile strengths over 10 GPa and a low lattice thermal conductivity of similar to 9.5 W m(-1) K-1 for the C5N monolayer at room temperature. The first absorption peak of the single-layer C5N along the in-plane polarization is predicted to appear in the visible range of light. With a combination of high carrier mobility, appropriate band edge positions and strong absorption of visible light, the C5N monolayer might be an appealing candidate for photocatalytic water splitting reactions. The presented results provide an extensive understanding concerning the critical physical properties of the C5N nanosheets and also highlight the robustness of machine-learning interatomic potentials in the exploration of complex physical behaviors.

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A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers. / Mortazavi, Bohayra; Shahrokhi, Masoud; Shojaei, Fazel et al.
in: NANOSCALE, Jahrgang 14, Nr. 11, 07.03.2022, S. 4324-4333.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Mortazavi B, Shahrokhi M, Shojaei F, Rabczuk T, Zhuang X, Shapeev AV. A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers. NANOSCALE. 2022 Mär 7;14(11):4324-4333. doi: 10.1039/d1nr06449e
Mortazavi, Bohayra ; Shahrokhi, Masoud ; Shojaei, Fazel et al. / A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers. in: NANOSCALE. 2022 ; Jahrgang 14, Nr. 11. S. 4324-4333.
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title = "A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers",
abstract = "Carbon nitride nanomembranes are currently among the most appealing two-dimensional (2D) materials. As a nonstop endeavor in this field, a novel 2D fused aromatic nanoporous network with a C5N stoichiometry has been most recently synthesized. Inspired by this experimental advance and exciting physics of nanoporous carbon nitrides, herein we conduct extensive density functional theory calculations to explore the electronic, optical and photocatalytic properties of the C5N monolayer. In order to examine the dynamic stability and evaluate the mechanical and heat transport properties under ambient conditions, we employ state of the art methods on the basis of machine-learning interatomic potentials. The C5N monolayer is found to be a direct band gap semiconductor, with a band-gap of 2.63 eV according to the HSE06 method. The obtained results confirm the dynamic stability, remarkable tensile strengths over 10 GPa and a low lattice thermal conductivity of similar to 9.5 W m(-1) K-1 for the C5N monolayer at room temperature. The first absorption peak of the single-layer C5N along the in-plane polarization is predicted to appear in the visible range of light. With a combination of high carrier mobility, appropriate band edge positions and strong absorption of visible light, the C5N monolayer might be an appealing candidate for photocatalytic water splitting reactions. The presented results provide an extensive understanding concerning the critical physical properties of the C5N nanosheets and also highlight the robustness of machine-learning interatomic potentials in the exploration of complex physical behaviors.",
author = "Bohayra Mortazavi and Masoud Shahrokhi and Fazel Shojaei and Timon Rabczuk and Xiaoying Zhuang and Shapeev, {Alexander V}",
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TY - JOUR

T1 - A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers

AU - Mortazavi, Bohayra

AU - Shahrokhi, Masoud

AU - Shojaei, Fazel

AU - Rabczuk, Timon

AU - Zhuang, Xiaoying

AU - Shapeev, Alexander V

N1 - Funding Information: B. M. and X. Z. appreciate the funding from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). A. V. S. is supported by the Russian Science Foundation (grant no. 18-13-00479, https://rscf.ru/project/18-13-00479/ ). F. S. thanks the Persian Gulf University Research Council for support of this study. The authors are thankful to the VEGAS cluster at the Bauhaus University of Weimar for providing the computational resources.

PY - 2022/3/7

Y1 - 2022/3/7

N2 - Carbon nitride nanomembranes are currently among the most appealing two-dimensional (2D) materials. As a nonstop endeavor in this field, a novel 2D fused aromatic nanoporous network with a C5N stoichiometry has been most recently synthesized. Inspired by this experimental advance and exciting physics of nanoporous carbon nitrides, herein we conduct extensive density functional theory calculations to explore the electronic, optical and photocatalytic properties of the C5N monolayer. In order to examine the dynamic stability and evaluate the mechanical and heat transport properties under ambient conditions, we employ state of the art methods on the basis of machine-learning interatomic potentials. The C5N monolayer is found to be a direct band gap semiconductor, with a band-gap of 2.63 eV according to the HSE06 method. The obtained results confirm the dynamic stability, remarkable tensile strengths over 10 GPa and a low lattice thermal conductivity of similar to 9.5 W m(-1) K-1 for the C5N monolayer at room temperature. The first absorption peak of the single-layer C5N along the in-plane polarization is predicted to appear in the visible range of light. With a combination of high carrier mobility, appropriate band edge positions and strong absorption of visible light, the C5N monolayer might be an appealing candidate for photocatalytic water splitting reactions. The presented results provide an extensive understanding concerning the critical physical properties of the C5N nanosheets and also highlight the robustness of machine-learning interatomic potentials in the exploration of complex physical behaviors.

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U2 - 10.1039/d1nr06449e

DO - 10.1039/d1nr06449e

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VL - 14

SP - 4324

EP - 4333

JO - NANOSCALE

JF - NANOSCALE

SN - 2040-3364

IS - 11

ER -