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Lee, Geunsik
Computational Research on Electronic Structure and Transport in Condensed Materials
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dc.citation.endPage 5076 -
dc.citation.number 23 -
dc.citation.startPage 5070 -
dc.citation.title NANOSCALE ADVANCES -
dc.citation.volume 4 -
dc.contributor.author Oleiki, Elham -
dc.contributor.author Javaid, Saqib -
dc.contributor.author Lee, Geunsik -
dc.date.accessioned 2023-12-21T13:37:16Z -
dc.date.available 2023-12-21T13:37:16Z -
dc.date.created 2022-11-15 -
dc.date.issued 2022-10 -
dc.description.abstract We have studied interactions at an interface between a Methylammonium Lead Iodide (MAPbI(3)) surface and zinc-phthalocyanine molecules with F substituting peripheral H (FnZnPc; n = 4, 8, 12, and 16) by employing hybrid density functional theory (DFT) based simulations. These calculations show that FnZnPc molecules form a stable interface with MAPbI(3), whose binding strength is comparable to that of the un-substituted (ZnPc) case. As a consequence of fluorination, an increase in the ionization potential/electron affinity (i.e., a systematic lowering of molecular energy levels), as well as interfacial charge transfer, is observed whose magnitude depends upon the degree of fluorination. In contrast to the common belief of unfavorable hole transfer for excessive fluorination, our work unveils that the valence band offset remains favorable for all ranges of substitution (n); thus, hole transfer from MAPbI(3) to FnZnPc is facilitated while the electron transfer process is suppressed. This unusual behavior originates from the intermolecular interaction and substrate-to-molecule electron transfer at the heterojunction, which gradually suppresses the downward shift of FnZnPc energy levels by increasing the value of n. Given the beneficial impacts of fluorination, such as hydrophobicity, our work provides valuable insight for exploiting stable FnZnPc towards high-efficiency perovskite solar cells. -
dc.identifier.bibliographicCitation NANOSCALE ADVANCES, v.4, no.23, pp.5070 - 5076 -
dc.identifier.doi 10.1039/d2na00582d -
dc.identifier.issn 2516-0230 -
dc.identifier.scopusid 2-s2.0-85141871890 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/60043 -
dc.identifier.url https://pubs.rsc.org/en/content/articlelanding/2022/NA/D2NA00582D -
dc.identifier.wosid 000873906500001 -
dc.language 영어 -
dc.publisher ROYAL SOC CHEMISTRY -
dc.title Impact of fluorination on the energy level alignment of an FnZnPc/MAPbI(3) interface -
dc.type Article -
dc.description.isOpenAccess TRUE -
dc.relation.journalWebOfScienceCategory Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary -
dc.relation.journalResearchArea Chemistry; Science & Technology - Other Topics; Materials Science -
dc.type.docType Article; Early Access -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordPlus HOLE-TRANSPORT MATERIAL -
dc.subject.keywordPlus PEROVSKITE SOLAR-CELLS -
dc.subject.keywordPlus ZINC PHTHALOCYANINE -
dc.subject.keywordPlus EFFICIENCY -
dc.subject.keywordPlus SEMICONDUCTORS -

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