Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
Fuente:
arXiv
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866916095129026560 |
|---|---|
| author | Dai, Zhenbang Lian, Chao Lafuente-Bartolome, Jon Giustino, Feliciano |
| author_facet | Dai, Zhenbang Lian, Chao Lafuente-Bartolome, Jon Giustino, Feliciano |
| contents | Excitons consist of electrons and holes held together by their attractive Coulomb interaction. Although excitons are neutral excitations, spatial fluctuations in their charge density couple with the ions of the crystal lattice. This coupling can lower the exciton energy and lead to the formation of a localized excitonic polaron, or even a self-trapped exciton in the presence of strong exciton-phonon interactions. Here, we develop a theoretical and computational approach to compute excitonic polarons and self-trapped excitons from first principles. Our methodology combines the many-body Bethe-Salpeter approach with density-functional perturbation theory, and does not require explicit supercell calculations. As a proof of concept, we demonstrate our method for a compound of the halide perovskite family. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_09363 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings Dai, Zhenbang Lian, Chao Lafuente-Bartolome, Jon Giustino, Feliciano Materials Science Computational Physics Excitons consist of electrons and holes held together by their attractive Coulomb interaction. Although excitons are neutral excitations, spatial fluctuations in their charge density couple with the ions of the crystal lattice. This coupling can lower the exciton energy and lead to the formation of a localized excitonic polaron, or even a self-trapped exciton in the presence of strong exciton-phonon interactions. Here, we develop a theoretical and computational approach to compute excitonic polarons and self-trapped excitons from first principles. Our methodology combines the many-body Bethe-Salpeter approach with density-functional perturbation theory, and does not require explicit supercell calculations. As a proof of concept, we demonstrate our method for a compound of the halide perovskite family. |
| title | Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2401.09363 |