DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, JH | - |
dc.contributor.author | Lee, JH | - |
dc.contributor.author | Kong, EH | - |
dc.contributor.author | Jang, HM | - |
dc.date.accessioned | 2016-08-26T07:35:34Z | - |
dc.date.available | 2016-08-26T07:35:34Z | - |
dc.date.created | 2016-06-17 | - |
dc.date.issued | 2016-02-19 | - |
dc.identifier.issn | 2045-2322 | - |
dc.identifier.other | 2016-OAK-0000035972 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/29986 | - |
dc.description.abstract | In spite of the key role of hydrogen bonding in the structural stabilization of the prototypic hybrid halide perovskite, CH3NH3PbI3 (MAPbI(3)), little progress has been made in our in-depth understanding of the hydrogen-bonding interaction between the MA(+)-ion and the iodide ions in the PbI6-octahedron network. Herein, we show that there exist two distinct types of the hydrogen-bonding interaction, naming alpha-and beta-modes, in the tetragonal MAPbI(3) on the basis of symmetry argument and density-functional theory calculations. The computed Kohn-Sham (K-S) energy difference between these two interaction modes is 45.14 meV per MA-site with the alpha-interaction mode being responsible for the stable hydrogen-bonding network. The computed bandgap (E-g) is also affected by the hydrogen-bonding mode, with E-g of the alpha-interaction mode (1.73 eV) being significantly narrower than that of the beta-interaction mode (2.03 eV). We have further estimated the individual bonding strength for the ten relevant hydrogen bonds having a bond critical point. | - |
dc.description.statementofresponsibility | open | - |
dc.language | English | - |
dc.publisher | NATURE PUBLISHING GROUP | - |
dc.relation.isPartOf | SCIENTIFIC REPORTS | - |
dc.subject | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject | HETEROJUNCTION SOLAR-CELLS | - |
dc.subject | AUGMENTED-WAVE METHOD | - |
dc.subject | PHASE-TRANSITIONS | - |
dc.subject | HIGH-PERFORMANCE | - |
dc.subject | ELECTRON | - |
dc.subject | DENSITY | - |
dc.subject | HOLE | - |
dc.subject | INTERPLAY | - |
dc.subject | ENERGY | - |
dc.title | The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3 | - |
dc.type | Article | - |
dc.contributor.college | 첨단재료과학부 | - |
dc.identifier.doi | 10.1038/SREP21687 | - |
dc.author.google | Lee, JH | - |
dc.author.google | Kong, EH | - |
dc.author.google | Jang, HM | - |
dc.relation.volume | 6 | - |
dc.relation.startpage | 21687 | - |
dc.contributor.id | 10084272 | - |
dc.relation.journal | SCIENTIFIC REPORTS | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | SCIENTIFIC REPORTS, v.6, pp.21687 | - |
dc.identifier.wosid | 000370478100001 | - |
dc.date.tcdate | 2019-02-01 | - |
dc.citation.startPage | 21687 | - |
dc.citation.title | SCIENTIFIC REPORTS | - |
dc.citation.volume | 6 | - |
dc.contributor.affiliatedAuthor | Jang, HM | - |
dc.identifier.scopusid | 2-s2.0-84958998984 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 37 | - |
dc.description.scptc | 28 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | PHASE-TRANSITIONS | - |
dc.subject.keywordPlus | HIGH-PERFORMANCE | - |
dc.subject.keywordPlus | SOLAR-CELLS | - |
dc.subject.keywordPlus | ELECTRON | - |
dc.subject.keywordPlus | HOLE | - |
dc.subject.keywordPlus | INTERPLAY | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | LENGTHS | - |
dc.subject.keywordPlus | TIN | - |
dc.relation.journalWebOfScienceCategory | Multidisciplinary Sciences | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
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