{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1361137043603870848.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1063/1.4824179"}},{"identifier":{"@type":"URI","@value":"https://pubs.aip.org/aip/jap/article-pdf/doi/10.1063/1.4824179/13354530/133510_1_online.pdf"}}],"dc:title":[{"@value":"Tunable optoelectronic and ferroelectric properties in Sc-based III-nitrides"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:p>Sc-based III-nitride alloys were studied using density functional theory with special quasi-random structure methodology. ScxAl1−xN and ScxGa1−xN alloys are found to be stable in hexagonal phases up to x ≈ 0.56 and x ≈ 0.66, respectively, above which rock-salt structures are more stable. Epitaxial strain stabilization can prevent spinodal decomposition up to x ≈ 0.4 (ScxAl1−xN on AlN or GaN) and x = 0.27 (ScxGa1−xN on GaN). The increase in Sc content expands the in-plane lattice parameter of ScxAl1−xN and ScxGa1−xN alloys, leads to composition- and strain-tunable band gaps and polarization, and ultimately introduces ferroelectric functionality in ScxGa1−xN at x ≈ 0.625. A modified Becke-Johnson exchange-correlation potential was applied to study the electronic structures, which yielded band gaps comparable to those from hybrid functional calculations, yet in a much shorter computational time. The alloys were found to retain wide band gaps, which stay direct up to x = 0.25 (ScxAl1−xN) and x = 0.5 (ScxGa1−xN). The band gaps decrease with increasing x for ScxAl1−xN, in which the Sc-3d states dominate at the conduction band minimum and lead to flat electron dispersion at the Γ point. Conversely, the band gaps increase with increasing x for ScxGa1−xN (up to x = 0.5), in which Sc-3d states do not contribute to the conduction band minimum at the Γ point.</jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1381137043603870850","@type":"Researcher","foaf:name":[{"@value":"Siyuan Zhang"}],"jpcoar:affiliationName":[{"@value":"Department of Materials Science and Metallurgy, University of Cambridge 1 , 27 Charles Babbage Road, CB3 0FS Cambridge, United Kingdom"}]},{"@id":"https://cir.nii.ac.jp/crid/1381137043603870852","@type":"Researcher","foaf:name":[{"@value":"David Holec"}],"jpcoar:affiliationName":[{"@value":"Department of Physical Metallurgy and Materials Testing 2 , Montanuniversität Leoben, Franz-Josef-Straße 18, 8700 Leoben, Austria"}]},{"@id":"https://cir.nii.ac.jp/crid/1381137043603870849","@type":"Researcher","foaf:name":[{"@value":"Wai Yuen Fu"}],"jpcoar:affiliationName":[{"@value":"Department of Materials Science and Metallurgy, University of Cambridge 1 , 27 Charles Babbage Road, CB3 0FS Cambridge, United Kingdom"}]},{"@id":"https://cir.nii.ac.jp/crid/1381137043603870851","@type":"Researcher","foaf:name":[{"@value":"Colin J. Humphreys"}],"jpcoar:affiliationName":[{"@value":"Department of Materials Science and Metallurgy, University of Cambridge 1 , 27 Charles Babbage Road, CB3 0FS Cambridge, United Kingdom"}]},{"@id":"https://cir.nii.ac.jp/crid/1381137043603870848","@type":"Researcher","foaf:name":[{"@value":"Michelle A. Moram"}],"jpcoar:affiliationName":[{"@value":"Department of Materials Science and Metallurgy, University of Cambridge 1 , 27 Charles Babbage Road, CB3 0FS Cambridge, United Kingdom"},{"@value":"Department of Materials, Imperial College London 3 , Exhibition Road, SW7 2AZ London, United Kingdom"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"00218979"},{"@type":"EISSN","@value":"10897550"}],"prism:publicationName":[{"@value":"Journal of Applied Physics"}],"dc:publisher":[{"@value":"AIP Publishing"}],"prism:publicationDate":"2013-10-04","prism:volume":"114","prism:number":"13","prism:startingPage":"133510"},"reviewed":"false","url":[{"@id":"https://pubs.aip.org/aip/jap/article-pdf/doi/10.1063/1.4824179/13354530/133510_1_online.pdf"}],"createdAt":"2013-10-05","modifiedAt":"2023-07-30","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050297659216131584","@type":"Article","resourceType":"学術雑誌論文(journal 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