Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
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| Autores principales: | , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866914978822356992 |
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| author | Sagredo, Francisca Gant, Stephen E. Ohad, Guy Haber, Jonah B. Filip, Marina R. Kronik, Leeor Neaton, Jeffrey B. |
| author_facet | Sagredo, Francisca Gant, Stephen E. Ohad, Guy Haber, Jonah B. Filip, Marina R. Kronik, Leeor Neaton, Jeffrey B. |
| contents | Halide double perovskites are a chemically-diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density functional theory (DFT) and {\it ab initio} many-body perturbation theory has been a significant challenge. Recently, a nonempirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional has been shown to accurately produce the fundamental band gaps of a wide set of semiconductors and insulators, including lead halide perovskites. Here we apply the WOT-SRSH functional to five halide double perovskites, and compare the results with those obtained from other known functionals and previous $GW$ calculations. We also use the approach as a starting point for $GW$ calculations and we compute the band structures and optical absorption spectrum for Cs\textsubscript{2}Ag{Bi}Br\textsubscript{6}, using both time-dependent DFT and the $GW$-Bethe-Salpeter equation approach. We show that the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as well as optical absorption spectra, consistent with spectroscopic measurements, thereby establishing WOT-SRSH as a viable method for the accurate prediction of optoelectronic properties of halide double perovskites. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2408_04115 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional Sagredo, Francisca Gant, Stephen E. Ohad, Guy Haber, Jonah B. Filip, Marina R. Kronik, Leeor Neaton, Jeffrey B. Materials Science Chemical Physics Halide double perovskites are a chemically-diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density functional theory (DFT) and {\it ab initio} many-body perturbation theory has been a significant challenge. Recently, a nonempirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional has been shown to accurately produce the fundamental band gaps of a wide set of semiconductors and insulators, including lead halide perovskites. Here we apply the WOT-SRSH functional to five halide double perovskites, and compare the results with those obtained from other known functionals and previous $GW$ calculations. We also use the approach as a starting point for $GW$ calculations and we compute the band structures and optical absorption spectrum for Cs\textsubscript{2}Ag{Bi}Br\textsubscript{6}, using both time-dependent DFT and the $GW$-Bethe-Salpeter equation approach. We show that the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as well as optical absorption spectra, consistent with spectroscopic measurements, thereby establishing WOT-SRSH as a viable method for the accurate prediction of optoelectronic properties of halide double perovskites. |
| title | Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2408.04115 |