Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 21, Pages 3636-3640Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz501604j
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Funding
- European Union via grant INTIF [ERC-2008-AdG]
- Max Planck Institute for the Physics of Complex Systems
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The results from calculations of optical and electronic properties of triangular MoS2 nanoflakes with edge lengths ranging from 1.6 to 10.4 nm are presented. The optical spectra were calculated using the time-dependent extension of the density-functional tight-binding method (TD-DFTB). The size effect in the optical absorption spectra is clearly visible. With decreasing length of the nanoflakes edges, the long-wavelength absorption in the range of visible light is shifted toward short-wavelength absorption, confirming a quantum-confinement-like behavior of these flakes. In contrast, the edges of the nanoflakes exhibit a distinct metallic-like behavior. The relation of the absorption properties to the observed photoluminescence of MoS2 nanoflakes is discussed in a qualitative manner.
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