St Andrews Research Repository

St Andrews University Home
View Item 
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  • Login
JavaScript is disabled for your browser. Some features of this site may not work without it.

Influence of orbital character on the ground state electronic properties in the van Der Waals transition metal iodides VI3 and CrI3

Thumbnail
View/Open
De_Vito_2022_NL_Influence_orbital_CC.pdf (6.562Mb)
Date
30/08/2022
Author
De Vita, Alessandro
Nguyen, Thao Thi Phuong
Sant, Roberto
Pierantozzi, Gian Marco
Amoroso, Danila
Bigi, Chiara
Polewczyk, Vincent
Vinai, Giovanni
Nguyen, Loi T.
Kong, Tai
Fujii, Jun
Vobornik, Ivana
Brookes, Nicholas B.
Rossi, Giorgio
Cava, Robert J.
Mazzola, Federico
Yamauchi, Kunihiko
Picozzi, Silvia
Panaccione, Giancarlo
Keywords
Electronic structure
van der Waals systems
ARPES
DFT
QD Chemistry
TK Electrical engineering. Electronics Nuclear engineering
NDAS
Metadata
Show full item record
Altmetrics Handle Statistics
Altmetrics DOI Statistics
Abstract
Two-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.
Citation
De 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 . https://doi.org/10.1021/acs.nanolett.2c01922
Publication
Nano Letters
Status
Peer reviewed
DOI
https://doi.org/10.1021/acs.nanolett.2c01922
ISSN
1530-6984
Type
Journal item
Rights
Copyright © 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.
Description
This 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).
Collections
  • University of St Andrews Research
URI
http://hdl.handle.net/10023/25929

Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.

Advanced Search

Browse

All of RepositoryCommunities & CollectionsBy Issue DateNamesTitlesSubjectsClassificationTypeFunderThis CollectionBy Issue DateNamesTitlesSubjectsClassificationTypeFunder

My Account

Login

Open Access

To find out how you can benefit from open access to research, see our library web pages and Open Access blog. For open access help contact: openaccess@st-andrews.ac.uk.

Accessibility

Read our Accessibility statement.

How to submit research papers

The full text of research papers can be submitted to the repository via Pure, the University's research information system. For help see our guide: How to deposit in Pure.

Electronic thesis deposit

Help with deposit.

Repository help

For repository help contact: Digital-Repository@st-andrews.ac.uk.

Give Feedback

Cookie policy

This site may use cookies. Please see Terms and Conditions.

Usage statistics

COUNTER-compliant statistics on downloads from the repository are available from the IRUS-UK Service. Contact us for information.

© University of St Andrews Library

University of St Andrews is a charity registered in Scotland, No SC013532.

  • Facebook
  • Twitter