Microscopic Coulomb interaction in transition-metal dichalcogenides

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.

Electron–Hole Plasma‐Induced Dephasing in Transition Metal Dichalcogenides

“…The screening contributions resulting from remote bands and the dielectric environment are modeled within an analytic approach by solving Poisson's equation for the layered system [28] and the Coulomb matrix elements are calculated exploiting the DFT wave functions. [29] In this work, we are interested in the electron-hole plasmainduced dephasing of the interband polarization…”

Influence of Coulomb correlations on high harmonic generation in monolayer TMDCs

“…The SBE are solved in the length gauge including the phase dependencies of the dipoles as described in Refs. [4][5][6][7]. The model is based on a two-dimensional bandstructure that allows to realistically include all relevant Coulomb effects.…”

Photo Luminescence and Radiative Carrier Losses in Monolayer Transition Metal Dichalcogenides

“…Here, V are the Coulomb matrix elements which are calculated as in ref. 23 A is the vector potential of the vacuum field, μ k,σ ij the dipole matrix elements and the renormalized energies:…”