Microscopic Coulomb interaction in transition-metal dichalcogenides

J Neuhaus; S C Liebscher; L Meckbach; T Stroucken; S W Koch

doi:10.1088/1361-648X/abb681

Microscopic Coulomb interaction in transition-metal dichalcogenides

J Phys Condens Matter. 2020 Oct 19;33(3). doi: 10.1088/1361-648X/abb681.

Authors

J Neuhaus¹, S C Liebscher¹, L Meckbach¹, T Stroucken¹, S W Koch¹

Affiliation

¹ Department of Physics and Material Sciences Center, Philipps University Marburg, Renthof 5, D-35032 Marburg, Germany.

PMID: 32906108
DOI: 10.1088/1361-648X/abb681

Abstract

The quasi-two dimensional Coulomb interaction potential in transition metal dichalcogenides is determined using the Kohn-Sham wave functions obtained fromab initiocalculations. 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.

Keywords: Coulomb interaction; TMDCs; band gap renormalization; excitons; many-body-theory.