Microscopic Coulomb interaction in transition-metal dichalcogenides

J. Neuhaus, S. C. Liebscher, L. Meckbach, T. Stroucken, S. W. Koch

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The quasi-two dimensional Coulomb interaction potential in transition metal dichalcogenides is determined using the Kohn–Sham wave functions obtained from ab initio calculations. An effective form factor is derived that accounts for the finite extension of the wave functions in the direction perpendicular to the material layer. The resulting Coulomb matrix elements are used in microscopic calculations based on the Dirac Bloch equations yielding an efficient method to calculate the band gap and the opto-electronic material properties in different environments and under various excitation conditions.

Original languageEnglish (US)
Article number035301
JournalJournal of Physics Condensed Matter
Volume33
Issue number3
DOIs
StatePublished - Jan 2021
Externally publishedYes

Keywords

  • Band gap renormalization
  • Coulomb interaction
  • Excitons
  • Many-body-theory
  • TMDCs

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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