Impact of electron-phonon interaction on the electronic structure of interfaces between organic molecules and a MoS$_2$ monolayer
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866915606101491712 |
|---|---|
| author | Oliva, Ignacio Gonzalez Tillack, Sebastian Caruso, Fabio Pavone, Pasquale Draxl, Claudia |
| author_facet | Oliva, Ignacio Gonzalez Tillack, Sebastian Caruso, Fabio Pavone, Pasquale Draxl, Claudia |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_05781 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Impact of electron-phonon interaction on the electronic structure of interfaces between organic molecules and a MoS$_2$ monolayer Oliva, Ignacio Gonzalez Tillack, Sebastian Caruso, Fabio Pavone, Pasquale Draxl, Claudia Materials Science 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. |
| title | Impact of electron-phonon interaction on the electronic structure of interfaces between organic molecules and a MoS$_2$ monolayer |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.05781 |