Band gaps of hybrid metal halide perovskites: efficient estimation
Fuente:
arXiv
Guardado en:
| Autor principal: | |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866911776292995072 |
|---|---|
| author | Butorin, Sergei M. |
| author_facet | Butorin, Sergei M. |
| contents | The employment of the parameter-free Armiento-Kümmel generalized gradient approximation (AK13-GGA) exchange functional was examined as means of the band gap prediction for hybrid metal halide perovskites (HaPs) or systems with strong spin-orbit coupling in the full-relativistic density-functional-theory (DFT) calculations. The new combination of AK13 with the nonseparable gradient approximation Minnesota correlation functional (GAM) was established as an approach allowing for the efficient band gap estimation with accuracy similar to the GW approximation method but at the computational costs of conventional DFT. This was further supported by results of the AK13/GAM calculations performed for various HaPs. The described approach creates an opportunity for the effective assessment of the electronic structure of large, complex, doped or defective HaPs and modelling of new materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_08419 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Band gaps of hybrid metal halide perovskites: efficient estimation Butorin, Sergei M. Computational Physics Materials Science The employment of the parameter-free Armiento-Kümmel generalized gradient approximation (AK13-GGA) exchange functional was examined as means of the band gap prediction for hybrid metal halide perovskites (HaPs) or systems with strong spin-orbit coupling in the full-relativistic density-functional-theory (DFT) calculations. The new combination of AK13 with the nonseparable gradient approximation Minnesota correlation functional (GAM) was established as an approach allowing for the efficient band gap estimation with accuracy similar to the GW approximation method but at the computational costs of conventional DFT. This was further supported by results of the AK13/GAM calculations performed for various HaPs. The described approach creates an opportunity for the effective assessment of the electronic structure of large, complex, doped or defective HaPs and modelling of new materials. |
| title | Band gaps of hybrid metal halide perovskites: efficient estimation |
| topic | Computational Physics Materials Science |
| url | https://arxiv.org/abs/2402.08419 |