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

100%

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

Acta Physica Polonica A

2017

vol. 132

issue 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.

Modified theory of f-f transition intensities and crystal field for systems with anomalously strong configuration interaction

84%

Dunina E., Kornienko A., Fomicheva L.

Open Physics

2008

vol. 6

issue 3

407-414

A new theory explaining the intensity of f-f transitions and the crystal field using an approximation of a strong configuration interaction is proposed. The theory enables the anomalous influence of excited configurations with charge transfer on some multiplets of the f shell to be taken into account. With the help of this theory, a satisfactory description of the absorption transitions and luminescence branching ratios from 1 D 2 and 3 P 0 multiplets for the Pr3+ ion in double molybdates has been achieved for the first time. For further validation the theory, was used to provide a description of Stark splitting of Pr3+ - multiplets in elpasolites and determine the covalence parameters; these parameters were found to be in good agreement with values obtained by the other methods.

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1 Acta Physica Polonica A

1 Open Physics

1 2017

1 2008

1 Dunina E.

1 Fomicheva L.

1 Kornienko A.

1 Nouri N.

1 Potasz P.

1 Rashedi G.

1 Wójs A.

1 Zia Borujeni S.

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

Modified theory of f-f transition intensities and crystal field for systems with anomalously strong configuration interaction