A novel two-dimensional boron-carbon-nitride (BCN) monolayer: A first-principles insightShow others and affiliations
2021 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 130, no 11, article id 114301Article in journal (Refereed) Published
Abstract [en]
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
Place, publisher, year, edition, pages
AIP Publishing , 2021. Vol. 130, no 11, article id 114301
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-182482DOI: 10.1063/5.0062323ISI: 000724319200005OAI: oai:DiVA.org:liu-182482DiVA, id: diva2:1631718
Note
Funding Agencies|National Research Foundation of Korea (NRF) - Korea government (MSIT) [NRF-2015M2B2A4033123]
2022-01-252022-01-252022-01-25