Please use this identifier to cite or link to this item:
https://hdl.handle.net/20.500.11851/10397
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Bafekry, A. | - |
dc.contributor.author | Naseri, M. | - |
dc.contributor.author | Faraji, M. | - |
dc.contributor.author | Fadlallah, M.M. | - |
dc.contributor.author | Hoat, D.M. | - |
dc.contributor.author | Jappor, H.R. | - |
dc.contributor.author | Ghergherehchi, M. | - |
dc.date.accessioned | 2023-04-16T10:02:14Z | - |
dc.date.available | 2023-04-16T10:02:14Z | - |
dc.date.issued | 2022 | - |
dc.identifier.issn | 2045-2322 | - |
dc.identifier.uri | https://doi.org/10.1038/s41598-022-26805-8 | - |
dc.identifier.uri | https://hdl.handle.net/20.500.11851/10397 | - |
dc.description.abstract | In this work, novel two-dimensional BC2X (X = N, P, As) monolayers with X atoms out of the B–C plane, are predicted by means of the density functional theory. The structural, electronic, optical, photocatalytic and thermoelectric properties of the BC2X monolayers have been investigated. Stability evaluation of the BC2X single-layers is carried out by phonon dispersion, ab-initio molecular dynamics (AIMD) simulation, elastic stability, and cohesive energies study. The mechanical properties reveal all monolayers considered are stable and have brittle nature. The band structure calculations using the HSE06 functional reveal that the BC2N, BC2P and BC2As are semiconducting monolayers with indirect bandgaps of 2.68 eV, 1.77 eV and 1.21 eV, respectively. The absorption spectra demonstrate large absorption coefficients of the BC2X monolayers in the ultraviolet range of electromagnetic spectrum. Furthermore, we disclose the BC2N and BC2P monolayers are potentially good candidates for photocatalytic water splitting. The electrical conductivity of BC2X is very small and slightly increases by raising the temperature. Electron doping may yield greater electric productivity of the studied monolayers than hole doping, as indicated by the larger power factor in the n-doped region compared to the p-type region. These results suggest that BC2X (X = N, P, As) monolayers represent a new promising class of 2DMs for electronic, optical and energy conversion systems. © 2022, The Author(s). | en_US |
dc.description.sponsorship | National Research Foundation of Korea, NRF: NRF-2015M2B2A4033123 | en_US |
dc.description.sponsorship | This study was funded by National Research Foundation of Korea (No. NRF-2015M2B2A4033123). | en_US |
dc.description.sponsorship | This work was supported by TUBITAK ULAK-BIM, at the High Performance and Grid Computing Center (TR-Grid e-Infrastructure). | en_US |
dc.language.iso | en | en_US |
dc.publisher | Nature Research | en_US |
dc.relation.ispartof | Scientific Reports | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | ab initio calculation | en_US |
dc.subject | absorption spectroscopy | en_US |
dc.subject | article | en_US |
dc.subject | density functional theory | en_US |
dc.subject | doping | en_US |
dc.subject | electric conductivity | en_US |
dc.subject | energy conversion | en_US |
dc.subject | molecular dynamics | en_US |
dc.subject | phonon | en_US |
dc.subject | photocatalytic water splitting | en_US |
dc.subject | prediction | en_US |
dc.subject | productivity | en_US |
dc.subject | ultraviolet radiation | en_US |
dc.title | Theoretical Prediction of Two-Dimensional Bc2x (x = N, P, As) Monolayers: Ab Initio Investigations | en_US |
dc.type | Article | en_US |
dc.department | TOBB ETÜ | en_US |
dc.identifier.volume | 12 | en_US |
dc.identifier.issue | 1 | en_US |
dc.identifier.wos | WOS:000965605400079 | en_US |
dc.identifier.scopus | 2-s2.0-85144536465 | en_US |
dc.institutionauthor | … | - |
dc.identifier.pmid | 36564522 | en_US |
dc.identifier.doi | 10.1038/s41598-022-26805-8 | - |
dc.authorscopusid | 57208817264 | - |
dc.authorscopusid | 14061007900 | - |
dc.authorscopusid | 57215436031 | - |
dc.authorscopusid | 57103855100 | - |
dc.authorscopusid | 57200373877 | - |
dc.authorscopusid | 50861445000 | - |
dc.authorscopusid | 35275008800 | - |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.identifier.scopusquality | Q1 | - |
item.openairetype | Article | - |
item.languageiso639-1 | en | - |
item.grantfulltext | none | - |
item.fulltext | No Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
Appears in Collections: | PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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