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

Research output: Contribution to journal › Article › Research › peer review

Authors

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

Research Organisations

External Research Organisations

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

Original languageEnglish
Pages (from-to)4324-4333
Number of pages10
JournalNANOSCALE
Volume14
Issue number11
Publication statusPublished - 7 Mar 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.

ASJC Scopus subject areas

Sustainable Development Goals

Cite this

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, Vol. 14, No. 11, 07.03.2022, p. 4324-4333.

Research output: Contribution to journal › Article › Research › 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 Mar 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 ; Vol. 14, No. 11. pp. 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.",
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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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VL - 14

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EP - 4333

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JF - NANOSCALE

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