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A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory

Javaid, M., Drumm, Daniel W., Russo, Salvy P. and Greentree, Andrew D. 2017, A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory, Scientific reports, vol. 7, no. 1, pp. 1-11, doi: 10.1038/s41598-017-09305-y.

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Title A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory
Author(s) Javaid, M.
Drumm, Daniel W.ORCID iD for Drumm, Daniel W. orcid.org/0000-0001-5663-1387
Russo, Salvy P.
Greentree, Andrew D.
Journal name Scientific reports
Volume number 7
Issue number 1
Article ID 9775
Start page 1
End page 11
Total pages 11
Publisher Nature
Place of publication London, Eng.
Publication date 2017-08-29
ISSN 2045-2322
Keyword(s) Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
EFFECTIVE CORE POTENTIALS
TRANSITION-METAL DICHALCOGENIDES
MOLECULAR CALCULATIONS
OPTOELECTRONICS
GRAPHENE
LAYER
Summary Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS2 monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo35S70 (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale.
Language eng
DOI 10.1038/s41598-017-09305-y
Field of Research 110399 Clinical Sciences not elsewhere classified
HERDC Research category C1.1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2017, The Authors
Free to Read? Yes
Use Rights Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30110003

Document type: Journal Article
Collections: Faculty of Health
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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.