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HL: Fachverband Halbleiterphysik

HL 35: 2D Materials: Electronic Structure and Exitations II (joint session O/HL/TT)

HL 35.4: Vortrag

Mittwoch, 19. März 2025, 11:30–11:45, H11

Electron-phonon interaction in polar two-dimensional materials — •Gerrit Johannes Mann, Thorsten Deilmann, and Michael Rohlfing — Institute of Solid State Theory, University of Münster, Germany

Electron-phonon interaction is a crucial effect in solid state physics, in particular in two-dimensional materials. We recently developed a generally applicable ab-initio implementation on top of density functional theory that combines finite differences calculations with the perturbative Allen-Heine-Cardona framework in order to calculate the temperature-dependent renormalization of the electronic bandstructure due to electron-phonon interaction using a basis set of localized Gaussian orbitals. Our implementation circumvents the limiting problems of previous implementations and allows to evaluate Debye-Waller contributions beyond the rigid-ion approximation, which are usually neglected [1].

Incorporating effects from macroscopic electric fields into our implementation allows us to extend our calculations to the class of polar materials. In this presentation we discuss our results for two-dimensional transition-metal dichalcogenides, where the renormalization of the electronic bandstructure due to electron-phonon interaction can be as large as several hundreds of meV.

[1] Mann et al., Phys. Rev. B 110, 075145 (2024)

Keywords: electron-phonon interaction; ab-initio calculations; zero-point renormalization; polar materials; transition-metal dichalcogenides