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Paper detail

How does quantum confinement influence the electronic structure of transition metal sulfides TmS2

Bulk MoS2, a prototypical layered transition-metal dichalcogenide, is an indirect band gap semiconductor. Reducing its size to a monolayer, MoS2 undergoes a transition to the direct band semiconductor. We support this experimental observation by first principles calculations and show that quantum confinement in layered d-electron dichalcogenides results in tuning the electronic structure at the nanoscale. We further studied the properties of related TmS2 nanolayers (Tm = W, Nb, Re) and show that the isotopological WS2 exhibits similar electronic properties, while NbS2 and ReS2 remain metallic independent on size.

preprint2011arXivOpen access
Agnieszka KucNourdine ZiboucheThomas Heine
cond-mat.mtrl-sciphysics.comp-ph
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Agnieszka KucNourdine ZiboucheThomas Heine

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