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dc.contributor.authorHaq, Atta Ul
dc.contributor.authorBuerkle, Marius
dc.contributor.authorAskari, Sadegh
dc.contributor.authorRocks, Conor
dc.contributor.authorNi, Chengsheng
dc.contributor.authorŠvrček, Vladimir
dc.contributor.authorMaguire, Paul
dc.contributor.authorIrvine, John T.S.
dc.contributor.authorMariotti, Davide
dc.date.accessioned2020-03-13T15:30:03Z
dc.date.available2020-03-13T15:30:03Z
dc.date.issued2020-03-05
dc.identifier266864924
dc.identifier49226d26-26c0-4cfa-b970-1b3690638e19
dc.identifier85080072964
dc.identifier000518706000018
dc.identifier.citationHaq , A U , Buerkle , M , Askari , S , Rocks , C , Ni , C , Švrček , V , Maguire , P , Irvine , J T S & Mariotti , D 2020 , ' Controlling the energy-level alignment of silicon carbide nanocrystals by combining surface chemistry with quantum confinement ' , Journal of Physical Chemistry Letters , vol. 11 , no. 5 , pp. 1721-1728 . https://doi.org/10.1021/acs.jpclett.9b03828en
dc.identifier.issn1948-7185
dc.identifier.otherORCID: /0000-0002-8394-3359/work/70618865
dc.identifier.urihttps://hdl.handle.net/10023/19654
dc.descriptionThis work was supported by the Marie Curie Initial Training Network (RAPID-ITN, Grant 606889) and by EPSRC (Grants EP/K022237/1 and EP/M024938/1). A.U.H. and S.A. are thankful for the financial support from RAPID-ITN and Ulster University’s Vice Chancellor scholarships, respectively.en
dc.description.abstractThe knowledge of band edges in nanocrystals (NCs) and quantum-confined systems is important for band alignment in technologically significant applications such as water purification, decomposition of organic compounds, water splitting, and solar cells. While the band energy diagram of bulk silicon carbides (SiCs) has been studied extensively for decades, very little is known about its evolution in SiC NCs. Moreover, the interplay between quantum confinement and surface chemistry gives rise to unusual electronic properties and remains barely understood. Here, we report for the first time the complete band energy diagram of SiC NCs synthesized such that they span the regime from strong to intermediate to weak quantum confinement. The absolute positions of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals show clear size dependence. While the HOMO level follows the expected behavior for quantum-confined electronic states, the LUMO energy shifts below the bulk conduction band minimum, which cannot be explained by a simple quantum confinement caused by the size effect. We show that this effect is a result of the interplay between quantum confinement and the formation of surface states due to partial and site-selective oxygen passivation.
dc.format.extent8
dc.format.extent4020846
dc.language.isoeng
dc.relation.ispartofJournal of Physical Chemistry Lettersen
dc.subjectQD Chemistryen
dc.subjectMaterials Science(all)en
dc.subjectPhysical and Theoretical Chemistryen
dc.subjectNDASen
dc.subjectSDG 7 - Affordable and Clean Energyen
dc.subject.lccQDen
dc.titleControlling the energy-level alignment of silicon carbide nanocrystals by combining surface chemistry with quantum confinementen
dc.typeJournal articleen
dc.contributor.sponsorEPSRCen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. Centre for Designer Quantum Materialsen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doi10.1021/acs.jpclett.9b03828
dc.description.statusPeer revieweden
dc.identifier.grantnumberEP/K022237/1en


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