Role of Inorganic Cations in the Excitonic Properties of Lead Halide Perovskites
Fuente:
arXiv
Guardado en:
| Autores principales: | , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866913213879156736 |
|---|---|
| author | Wierzbowska, Małgorzata Meléndez, Juan J. |
| author_facet | Wierzbowska, Małgorzata Meléndez, Juan J. |
| contents | We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter equation including spin-orbit coupling. We demonstrate that the low-energy edges (up to 1.3 eV) of the absorption spectra are dominated by weakly bound excitons, with binding energies $E_b$ $\sim$ 30-80~meV, and the corresponding intensities grow as metallic %A$^+$ cations become lighter. The middle parts of the spectra (1.8-2.4 eV), on the other hand, contain optical dipole transitions comprising more strongly bound excitons ($E_b$ $\sim$ 150-200~meV) located at PbI$_3$. These parts of the spectra correspond to the optical-gain wavelengths which are experimentally achieved in optically-pumped perovskite lasers. Finally, the higher energy parts, from about 2.8~eV (LiPbI$_3$) to 4.3 eV (CsPbI$_3$), contain optical transitions with very strongly bound excitons ($E_b$ $\sim$ 220-290~meV) located at the halide atoms and the empty states of the metallic cations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_16093 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Role of Inorganic Cations in the Excitonic Properties of Lead Halide Perovskites Wierzbowska, Małgorzata Meléndez, Juan J. Materials Science Other Condensed Matter We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter equation including spin-orbit coupling. We demonstrate that the low-energy edges (up to 1.3 eV) of the absorption spectra are dominated by weakly bound excitons, with binding energies $E_b$ $\sim$ 30-80~meV, and the corresponding intensities grow as metallic %A$^+$ cations become lighter. The middle parts of the spectra (1.8-2.4 eV), on the other hand, contain optical dipole transitions comprising more strongly bound excitons ($E_b$ $\sim$ 150-200~meV) located at PbI$_3$. These parts of the spectra correspond to the optical-gain wavelengths which are experimentally achieved in optically-pumped perovskite lasers. Finally, the higher energy parts, from about 2.8~eV (LiPbI$_3$) to 4.3 eV (CsPbI$_3$), contain optical transitions with very strongly bound excitons ($E_b$ $\sim$ 220-290~meV) located at the halide atoms and the empty states of the metallic cations. |
| title | Role of Inorganic Cations in the Excitonic Properties of Lead Halide Perovskites |
| topic | Materials Science Other Condensed Matter |
| url | https://arxiv.org/abs/2401.16093 |