Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8185
Title: A novel two-dimensional boron-carbon-nitride (BCN) monolayer: A first-principles insight
Authors: Bafekry, A.
Naseri, M.
Fadlallah, M. M.
Abdolhosseini Sarsari, I.
Faraji, M.
Bagheri, Khatibani, A.
Ghergherehchi, M.
Keywords: Calculations
Carbon nitride
Density functional theory
Dispersion (waves)
Hole mobility
Molecular dynamics
Phonons
Stability criteria
Boron carbon nitride
Candidate materials
Electro-optical applications
Long-wavelength limits
Molecular dynamics simulations
Out-of-plane flexures
Perdew-burke-ernzerhof
Quadratic dispersion
Monolayers
Issue Date: 2021
Publisher: American Institute of Physics Inc.
Abstract: The optical, electronic, and structural properties of a theoretically predicted new boron-carbon-nitride (BCN) two-dimensional monolayer have been explored using density functional theory calculations. The phonon dispersion, molecular dynamics simulation, the cohesive energy, and the Born criteria of elastic constant calculations of the BCN monolayer confirm its stability. The phonon spectrum illustrates an out-of-plane flexure mode with quadratic dispersion in the long-wavelength limit. The BCN monolayer is a semiconductor with a direct bandgap of 0.9 (1.63) eV determined via the Perdew-Burke-Ernzerhof (Heyd-Scuseria-Ernzerhof) functional. The same electron and hole effective masses and mobility values indicate the high recombination rate of electrons and holes. Meanwhile, the BCN monolayer can absorb ultraviolet radiation more effectively than visible light. Due to its interesting physical properties, the novel BCN monolayer could be a rather good candidate material for electro-optical applications. © 2021 Author(s).
URI: https://doi.org/10.1063/5.0062323
https://hdl.handle.net/20.500.11851/8185
ISSN: 0021-8979
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

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