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A novel two-dimensi...
A novel two-dimensional boron-carbon-nitride (BCN) monolayer: A first-principles insight
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- Bafekry, A. (författare)
- Shahid Beheshti Univ, Iran
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- Naseri, M. (författare)
- Islamic Azad Univ, Iran; Univ Calgary, Canada
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- Fadlallah, M. M. (författare)
- Benha Univ, Egypt
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- Abdolhosseini Sarsari, I. (författare)
- Isfahan Univ Technol, Iran
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- Faraji, M. (författare)
- TOBB Univ Econ & Technol, Turkey
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- Bagheri Khatibani, A. (författare)
- Islamic Azad Univ, Iran
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- Ghergherehchi, M. (författare)
- Sungkyunkwan Univ, South Korea
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- Gogova-Petrova, Daniela (författare)
- Linköpings universitet,Halvledarmaterial,Tekniska fakulteten
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(creator_code:org_t)
- AIP Publishing, 2021
- 2021
- Engelska.
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 130:11
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.& nbsp;Published under an exclusive license by AIP Publishing
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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