Impact of electron–phonon interaction on the electronic structure of interfaces between organic molecules and a MoS2 monolayer

Abstract

By means of first-principles calculations, we investigate the role of electron–phonon interaction on the electronic structure of hybrid interfaces formed by MoS2 and monolayers of the organic molecules pyrene and pyridine, respectively. Quasiparticle energies are initially obtained within the G0W0 approximation and are subsequently used to evaluate the electron–phonon self-energy and momentum-resolved spectral functions to assess the temperature renormalization of the band structure. We find that the band-gap renormalization by zero-point vibrations of both hybrid systems is comparable to that of pristine MoS2, with a value of ∼80 meV. Pronounced features of molecular origin emerge in the spectral function of the valence region, which we attribute to satellites arising from out-of-plane vibrational modes of the organic monolayers. For pyrene, this satellite exhibits a predominantly molecular character, while for pyridine, it has a hybrid nature originating from the coupling of molecular vibrations to the MoS2 valence band.