Impact of electron-phonon interaction on the electronic structure of interfaces between organic molecules and a MoS$_2$ monolayer

Abstract

By means of first-principles calculations, we investigate the role of electron-phonon interaction in the electronic structure of hybrid interfaces, formed by MoS$_2$ and monolayers of the organic molecules pyrene and pyridine, respectively. Quasiparticle energies are initially obtained within the $G_0W_0$ approximation and 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 MoS$_2$, with a value of approximately 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 MoS$_2$ valence band.