DC Field | Value | Language |
---|---|---|
dc.contributor.author | Jeon, Mingyu | ko |
dc.contributor.author | Kim, Minhyuk | ko |
dc.contributor.author | Lee, Joon-Seok | ko |
dc.contributor.author | Kim, Honghui | ko |
dc.contributor.author | Choi, Seon-Jin | ko |
dc.contributor.author | Moon, Hoi Ri | ko |
dc.contributor.author | Kim, Jihan | ko |
dc.date.accessioned | 2023-09-01T07:00:41Z | - |
dc.date.available | 2023-09-01T07:00:41Z | - |
dc.date.created | 2023-08-14 | - |
dc.date.created | 2023-08-14 | - |
dc.date.issued | 2023-07 | - |
dc.identifier.citation | ACS SENSORS, v.8, no.8, pp.3068 - 3075 | - |
dc.identifier.issn | 2379-3694 | - |
dc.identifier.uri | http://hdl.handle.net/10203/312131 | - |
dc.description.abstract | Conductive two-dimensional metal-organic frameworks(2DMOFs) have attracted interest as they induce strong charge delocalizationand improve charge carrier mobility and concentration. However, characterizingtheir stacking mode depends on expensive and time-consuming experimentalmeasurements. Here, we construct a potential energy surface (PES)map database for 36 2D MOFs using density functional theory (DFT)for the experimentally synthesized and non-synthesized 2D MOFs topredict their stacking mode. The DFT PES results successfully predictthe experimentally synthesized stacking mode with an accuracy of 92.9%and explain the coexistence mechanism of dual stacking modes in asingle compound. Furthermore, we analyze the chemical (i.e., host-guestinteraction) and electrical (i.e., electronic structure) propertychanges affected by stacking mode. The DFT results show that the host-guestinteraction can be enhanced by the transition from AA to AB stacking,taking H2S gas as a case study. The electronic band structurecalculation confirms that as AB stacking displacement increases, thein-plane charge transport pathway is reduced while the out-of-planecharge transport pathway is maintained or even increased. These resultsindicate that there is a trade-off between chemical and electricalproperties in accordance with the stacking mode. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal-Organic Frameworks: An Exploration of Chemical and Electrical Property Changes | - |
dc.type | Article | - |
dc.identifier.wosid | 001038341200001 | - |
dc.identifier.scopusid | 2-s2.0-85167914186 | - |
dc.type.rims | ART | - |
dc.citation.volume | 8 | - |
dc.citation.issue | 8 | - |
dc.citation.beginningpage | 3068 | - |
dc.citation.endingpage | 3075 | - |
dc.citation.publicationname | ACS SENSORS | - |
dc.identifier.doi | 10.1021/acssensors.3c00715 | - |
dc.contributor.localauthor | Kim, Jihan | - |
dc.contributor.nonIdAuthor | Kim, Minhyuk | - |
dc.contributor.nonIdAuthor | Lee, Joon-Seok | - |
dc.contributor.nonIdAuthor | Choi, Seon-Jin | - |
dc.contributor.nonIdAuthor | Moon, Hoi Ri | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | metal-organic framework | - |
dc.subject.keywordAuthor | two-dimensional | - |
dc.subject.keywordAuthor | stacking mode | - |
dc.subject.keywordAuthor | potential energy surface map | - |
dc.subject.keywordAuthor | chemicalproperty | - |
dc.subject.keywordAuthor | electrical property | - |
dc.subject.keywordAuthor | host-guestinteraction | - |
dc.subject.keywordAuthor | band structure | - |
dc.subject.keywordPlus | HYDROGEN-SULFIDE EXPOSURE | - |
dc.subject.keywordPlus | NANOSHEETS | - |
dc.subject.keywordPlus | TRANSPORT | - |
dc.subject.keywordPlus | CRYSTALS | - |
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