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1 Acta Physica Polonica A

1 2017

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Analysis of Optical Properties of MoS₂ Monolayer using Minimal-Basis Tight-Binding Models

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Nouri N. , Potasz P. , Zia Borujeni S. , Wójs A. , Rashedi G.

Acta Physica Polonica A

2017

tom 132

nr 2

313-315

Optical properties of transition metal dichalcogenides monolayer of MoS₂ are analyzed using multi-orbital tight-binding models with only Mo d-orbitals (three-band model) and with an inclusion of S p-orbitals (six-band model). We look at band structures, momentum matrix elements between valence and conduction band, and joint optical density of states. Good agreement between the two models is shown in a vicinity of K point of the Brillouin zone. On line connecting K and Γp points, a local conduction band minimum at Q point is recovered only by six-band model in agreement with density functional theory and experimental results. We show that optical transitions at this point are active for both light polarizations. A peak in joint optical density of states is also seen at this point suggesting its potentially important role in a proper description of excitonic effects.