Exciton-phonon coupling in monolayers of transition metal dichalcogenides

Selig, Malte

doi:10.14279/depositonce-7791

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2020

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“…These arguments are in line with Ref. [42]. Additionally DFT results only obtain the modulus of the matrix element, such that the sign has to be chosen.…”

Section: Discussionsupporting

confidence: 82%

Theory of the absorption line shape in monolayers of transition metal dichalcogenides

2020

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The linear absorption spectra in monolayers of transition metal dichalcogenides show pronounced signatures of the exceptionally strong exciton-phonon interaction in these materials. To account for both exciton and phonon physics in such optical signals, we compare different theoretical methods to calculate the absorption spectra using the example of MoSe2. In this paper, we derive the equations of motion for the polarization either using a correlation expansion up to 4th Born approximation or a time convolutionless master equation. We show that the Born approximation might become problematic when not treated in high enough order, especially at high temperatures. In contrast, the time convolutionless formulation gives surprisingly good results despite its simplicity when compared to higher-order corrrelation expansion and therefore provides a powerful tool to calculate the lineshape of linear absorption spectra in the very popular monolayer materials.

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“…These arguments are in line with Ref. [42]. Additionally DFT results only obtain the modulus of the matrix element, such that the sign has to be chosen.…”

Section: Discussionsupporting

confidence: 82%