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DC Field | Value | Language |
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dc.citation.startPage | 77 | - |
dc.citation.title | NPJ COMPUTATIONAL MATERIALS | - |
dc.citation.volume | 4 | - |
dc.contributor.author | Wan, Biao | - |
dc.contributor.author | Lu, Yangfan | - |
dc.contributor.author | Xiao, Zewen | - |
dc.contributor.author | Muraba, Yoshinori | - |
dc.contributor.author | Kim, Junghwan | - |
dc.contributor.author | Huang, Dajian | - |
dc.contributor.author | Wu, Lailei | - |
dc.contributor.author | Gou, Huiyang | - |
dc.contributor.author | Zhang, Jingwu | - |
dc.contributor.author | Gao, Faming | - |
dc.contributor.author | Mao, Ho-Kwang | - |
dc.contributor.author | Hosono, Hideo | - |
dc.date.accessioned | 2023-12-21T19:45:48Z | - |
dc.date.available | 2023-12-21T19:45:48Z | - |
dc.date.created | 2023-01-16 | - |
dc.date.issued | 2018-12 | - |
dc.description.abstract | Developing and understanding electron-rich electrides offers a promising opportunity for a variety of electronic and catalytic applications. Using a geometrical identification strategy, here we identify a new class of electride material, yttrium/scandium chlorides Y(Sc)(x)Cl-y (y:x < 2). Anionic electrons are found in the metal octahedral framework topology. The diverse electronic dimensionality of these electrides is quantified explicitly by quasi-two-dimensional (2D) electrides for [YCl](+).e-and [ScCl](+).e(-) and one-dimensional (1D) electrides for [Y2Cl3](+).e(-), [Sc7Cl10](+).e(-), and [Sc5Cl8](2+). 2(e-) with divalent metal elements (Sc2+:3d(1) and Y2+:4d(1)). The localized anionic electrons were confined within the inner-layer spaces, rather than inter-layer spaces that are observed in A(2)B-type 2D electrides, e.g. Ca2N. Moreover, when hydrogen atoms are introduced into the host structures to form YClH and Y2Cl3H, the generated phases transform to conventional ionic compounds but exhibited a surprising reduction of work function, arising from the increased Fermi level energy, contrary to the conventional electrides reported so far. Y2Cl3 was experimentally confirmed to be a semiconductor with a band gap of 1.14 eV. These results may help to promote the rational design and discovery of new electride materials for further technological applications. | - |
dc.identifier.bibliographicCitation | NPJ COMPUTATIONAL MATERIALS, v.4, pp.77 | - |
dc.identifier.doi | 10.1038/s41524-018-0136-1 | - |
dc.identifier.issn | 2057-3960 | - |
dc.identifier.scopusid | 2-s2.0-85058848029 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/62098 | - |
dc.identifier.wosid | 000453603700001 | - |
dc.language | 영어 | - |
dc.publisher | Nature Publishing Group | - |
dc.title | Identifying quasi-2D and 1D electrides in yttrium and scandium chlorides via geometrical identification | - |
dc.type | Article | - |
dc.description.isOpenAccess | TRUE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Materials Science, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry; Materials Science | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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