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

ABSTRACT: 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.

SUBMITTER: Javaid M

PROVIDER: S-EPMC5575009 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature

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

Javaid M M Drumm Daniel W DW Russo Salvy P SP Greentree Andrew D AD

Scientific reports 20170829 1

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 al ...[more]

PMID: 28851913

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