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Model dielectric function for 2D semiconductors including substrate screening.

Mads L Trolle1,2, Thomas G Pedersen3,4, Valerie Véniard1,2

  • 1Laboratoire des Solides Irradiés, Ecole polytechnique, CNRS, CEA, Université Paris-Saclay, 91128 Palaiseau, France.

Scientific Reports
|January 25, 2017
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Summary
This summary is machine-generated.

We developed a new analytical model for dielectric screening in 2D semiconductors, accounting for momentum transfer. This model accurately predicts excitonic optical properties and substrate effects, offering an efficient alternative to complex ab initio methods.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Physics

Background:

  • Exciton dielectric screening in 2D semiconductors is a complex, non-local phenomenon.
  • This non-locality is strongly dependent on momentum transfer (q) in reciprocal space.
  • Existing ab initio methods for calculating screening are computationally intensive.

Purpose of the Study:

  • To present an analytical dielectric function model that captures the full non-linear q-dependency.
  • To offer a computationally efficient alternative to ab initio screening methods.
  • To investigate the impact of substrate screening on 2D material properties.

Main Methods:

  • Development of an analytical dielectric function model incorporating full q-dependency.
  • Validation against ab initio calculations for excitonic optical properties.
  • Application to monolayer hexagonal boron nitride (hBN), molybdenum disulfide (MoS2), and reconstructed silicon surfaces.
  • Systematic study of substrate effects on MoS2 and hBN excitonic properties.

Main Results:

  • The analytical model shows good agreement with ab initio results for excitonic optical properties.
  • The model effectively incorporates non-local effects and momentum transfer dependence.
  • Substrate screening effects on MoS2 and hBN were systematically studied and quantified.
  • The model proved versatile across different 2D materials and surface systems.

Conclusions:

  • The developed analytical model provides a versatile and efficient tool for studying dielectric screening in 2D materials.
  • It accurately predicts excitonic properties and simplifies the inclusion of substrate effects.
  • This approach offers a valuable alternative to computationally demanding ab initio methods for condensed matter research.