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

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

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

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 ∼9.5 W m-1K-1for 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.

Original languageEnglish
Pages (from-to)4324-4333
Number of pages10
JournalNanoscale
Volume14
Issue number11
DOIs
Publication statusPublished - 7 Mar 2022

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