Ternary pentagonal BNSi monolayer: Two-dimensional structure with potentially high carrier mobility and strong excitonic effects for photocatalytic applications

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buir.contributor.authorVarjovi, Mirali Jahangirzadeh
buir.contributor.authorDurgun, Engin
buir.contributor.orcidVarjovi, Mirali Jahangirzadeh|0000-0002-7700-9973
buir.contributor.orcidDurgun, Engin|0000-0002-0639-5862
dc.citation.epage034004-10en_US
dc.citation.issueNumber3en_US
dc.citation.spage034004-1en_US
dc.citation.volumeNumber6en_US
dc.contributor.authorVarjovi, Mirali Jahangirzadeh
dc.contributor.authorKılıç, M. E.
dc.contributor.authorDurgun, Engin
dc.date.accessioned2023-02-27T12:56:39Z
dc.date.available2023-02-27T12:56:39Z
dc.date.issued2022-03-11
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractIn recent years many attempts have been made to discover new types of two-dimensional (2D) nanostructures with novel properties beyond the hexagonal crystals. The prediction of pentagraphene has sparked a great deal of research interest to investigate 2D pentagonal systems. In line with these efforts, in this paper, we propose a 2D ternary pentagonal monolayer of BNSi (penta-BNSi) and systematically investigate its structural, vibrational, mechanical, piezoelectric, electronic, photocatalytic, and optical properties by performing first-principles methods. We verify the stability of the penta-BNSi monolayer from the dynamical, thermal, and mechanical aspects based on phonon dispersion, ab initio molecular dynamics, and elastic tensor analysis, respectively. The mechanical properties are examined by calculating in-plane stiffness (Y2D), Poisson's ratio (ν), and ultimate tensile strength and penta-BNSi is found to be soft and ductile. The electronic structure and electronic transport calculations indicate that the penta-BNSi monolayer possesses a quasidirect band gap and anisotropic, potentially high carrier mobility. Due to the noncentral symmetric character and semiconducting feature, an intrinsic piezoelectric response emerges in the structure. In addition, penta-BNSi has a suitable band gap as well as proper band edge positions for photocatalytic water splitting within practical pH levels. The analysis of optical properties, including many-body effects, points out strong exciton binding and high light absorption in the visible and near-UV parts of the spectrum. Our findings not only expand the family of 2D pentagonal materials but also uncover an ideal ultrathin material for photocatalytic applications.en_US
dc.description.provenanceSubmitted by Ayça Nur Sezen (ayca.sezen@bilkent.edu.tr) on 2023-02-27T12:56:39Z No. of bitstreams: 1 Ternary_pentagonal_BNSi_monolayer_Two-dimensional_structure_with_potentially_high_carrier.pdf: 1082119 bytes, checksum: 9fde9de30d58c73452453a37ffa935ed (MD5)en
dc.description.provenanceMade available in DSpace on 2023-02-27T12:56:39Z (GMT). No. of bitstreams: 1 Ternary_pentagonal_BNSi_monolayer_Two-dimensional_structure_with_potentially_high_carrier.pdf: 1082119 bytes, checksum: 9fde9de30d58c73452453a37ffa935ed (MD5) Previous issue date: 2022-03-11en
dc.identifier.doi10.1103/PhysRevMaterials.6.034004en_US
dc.identifier.eissn2475-9953
dc.identifier.urihttp://hdl.handle.net/11693/111825
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevMaterials.6.034004en_US
dc.source.titlePhysical Review Materialsen_US
dc.titleTernary pentagonal BNSi monolayer: Two-dimensional structure with potentially high carrier mobility and strong excitonic effects for photocatalytic applicationsen_US
dc.typeArticleen_US

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