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A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory
journal contribution
posted on 2017-08-29, 00:00 authored by M Javaid, Daniel DrummDaniel Drumm, Salvy P Russo, Andrew D GreentreeNovel 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.
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Journal
Scientific reportsVolume
7Issue
1Article number
9775Pagination
1 - 11Publisher
NatureLocation
London, Eng.Publisher DOI
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eISSN
2045-2322Language
engPublication classification
C1.1 Refereed article in a scholarly journal; C Journal articleCopyright notice
2017, The AuthorsUsage metrics
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