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

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journal contribution
posted on 2024-06-18, 05:14 authored by M Javaid, Daniel DrummDaniel Drumm, SP Russo, AD Greentree
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.

History

Journal

Scientific Reports

Volume

7

Article number

ARTN 9775

Pagination

1 - 11

Location

England

Open access

  • Yes

ISSN

2045-2322

eISSN

2045-2322

Language

English

Publication classification

C1.1 Refereed article in a scholarly journal, C Journal article

Copyright notice

2017, The Authors

Issue

1

Publisher

NATURE RESEARCH