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dc.contributor.authorDe Vita, Alessandro
dc.contributor.authorNguyen, Thao Thi Phuong
dc.contributor.authorSant, Roberto
dc.contributor.authorPierantozzi, Gian Marco
dc.contributor.authorAmoroso, Danila
dc.contributor.authorBigi, Chiara
dc.contributor.authorPolewczyk, Vincent
dc.contributor.authorVinai, Giovanni
dc.contributor.authorNguyen, Loi T.
dc.contributor.authorKong, Tai
dc.contributor.authorFujii, Jun
dc.contributor.authorVobornik, Ivana
dc.contributor.authorBrookes, Nicholas B.
dc.contributor.authorRossi, Giorgio
dc.contributor.authorCava, Robert J.
dc.contributor.authorMazzola, Federico
dc.contributor.authorYamauchi, Kunihiko
dc.contributor.authorPicozzi, Silvia
dc.contributor.authorPanaccione, Giancarlo
dc.identifier.citationDe Vita , A , Nguyen , T T P , Sant , R , Pierantozzi , G M , Amoroso , D , Bigi , C , Polewczyk , V , Vinai , G , Nguyen , L T , Kong , T , Fujii , J , Vobornik , I , Brookes , N B , Rossi , G , Cava , R J , Mazzola , F , Yamauchi , K , Picozzi , S & Panaccione , G 2022 , ' Influence of orbital character on the ground state electronic properties in the van Der Waals transition metal iodides VI 3 and CrI 3 ' , Nano Letters , vol. Articles ASAP .
dc.identifier.otherPURE: 281124295
dc.identifier.otherPURE UUID: ee5274a0-08f2-4b88-a2f1-057a144892ea
dc.identifier.otherRIS: urn:533A99F1F8F65B15E2A32EE12218983F
dc.identifier.otherScopus: 85138082430
dc.identifier.otherWOS: 000874751500001
dc.descriptionThis work was performed in the framework of the Nanoscience Foundry and Fine Analysis (NFFA-MUR Italy) facility and was supported by JST-CREST (No. JPMJCR18T1). A part of the computation in this work, using the VASP code (43) in the GGA approximation (44), was performed by using the facilities of the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo and MASAMUNE-IMR, Center for Computational Materials Science, Institute for Materials Research, Tohoku University (Project No. 20K0045).en
dc.description.abstractTwo-dimensional van der Waals magnetic semiconductors display emergent chemical and physical properties and hold promise for novel optical, electronic and magnetic “few-layers” functionalities. Transition-metal iodides such as CrI3 and VI3 are relevant for future electronic and spintronic applications; however, detailed experimental information on their ground state electronic properties is lacking often due to their challenging chemical environment. By combining X-ray electron spectroscopies and first-principles calculations, we report a complete determination of CrI3 and VI3 electronic ground states. We show that the transition metal-induced orbital filling drives the stabilization of distinct electronic phases: a wide bandgap in CrI3 and a Mott insulating state in VI3. Comparison of surface-sensitive (angular-resolved photoemission spectroscopy) and bulk-sensitive (X-ray absorption spectroscopy) measurements in VI3 reveals a surface-only V2+ oxidation state, suggesting that ground state electronic properties are strongly influenced by dimensionality effects. Our results have direct implications in band engineering and layer-dependent properties of two-dimensional systems.
dc.relation.ispartofNano Lettersen
dc.rightsCopyright © 2022 The Author(s). Published by the American Chemical Society. Open Access article licenced under under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.en
dc.subjectElectronic structureen
dc.subjectvan der Waals systemsen
dc.subjectQD Chemistryen
dc.subjectTK Electrical engineering. Electronics Nuclear engineeringen
dc.titleInfluence of orbital character on the ground state electronic properties in the van Der Waals transition metal iodides VI3 and CrI3en
dc.typeJournal itemen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Physics and Astronomyen
dc.description.statusPeer revieweden

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