First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3
Lead halide perovskites have attracted considerable attention as one of the most promising materials for optoelectronic applications. The structural, electronic, and optical properties of the cubic perovskite CsPbF3 were studied using density functional theory in conjunction with plane waves, norm-c...
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| Format: | Article |
| Language: | English |
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V.N. Karazin Kharkiv National University Publishing
2023-09-01
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| Series: | East European Journal of Physics |
| Subjects: | |
| Online Access: | https://periodicals.karazin.ua/eejp/article/view/21305 |
| _version_ | 1797689051510210560 |
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| author | Zozan Y. Mohammed Sarkawt A. Sami Jalal M. Salih |
| author_facet | Zozan Y. Mohammed Sarkawt A. Sami Jalal M. Salih |
| author_sort | Zozan Y. Mohammed |
| collection | DOAJ |
| description | Lead halide perovskites have attracted considerable attention as one of the most promising materials for optoelectronic applications. The structural, electronic, and optical properties of the cubic perovskite CsPbF3 were studied using density functional theory in conjunction with plane waves, norm-conserving pseudopotentials, and Perdew-Berg-Erzenhof flavor of generalized gradient approximation. The obtained structural parameters are a good agreement with the experimentally measured and other’s theoretically predicted values. The obtained electronic band structure revealed that cubic CsPbF3 has a direct fundamental band gap of 2.99 eV at point R. The calculated energy band gaps at the high symmetry points agree with the other available theoretical results. The GW method is adapted to correct the underestimated fundamental energy gap value to 4.05 eV. The contribution of the different bands was analyzed from the total and partial density of states. The electron densities show that Cs and F have strong ionic bonds, whereas Pb and F have strong covalent bonds. The optical properties of CsPbF3 were calculated using the density functional perturbation theory and Kramers-Kronig relations. The wide and direct bandgap nature and the calculated optical properties imply that cubic CsPbF3 can be used in optical and optoelectronic devices for high frequencies visible and low frequencies ultraviolet electromagnetic radiation. |
| first_indexed | 2024-03-12T01:39:12Z |
| format | Article |
| id | doaj.art-8279246d5efa43a4a33334942e4e6df9 |
| institution | Directory Open Access Journal |
| issn | 2312-4334 2312-4539 |
| language | English |
| last_indexed | 2024-03-12T01:39:12Z |
| publishDate | 2023-09-01 |
| publisher | V.N. Karazin Kharkiv National University Publishing |
| record_format | Article |
| series | East European Journal of Physics |
| spelling | doaj.art-8279246d5efa43a4a33334942e4e6df92023-09-10T16:51:58ZengV.N. Karazin Kharkiv National University PublishingEast European Journal of Physics2312-43342312-45392023-09-01326327010.26565/2312-4334-2023-3-2321305First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3Zozan Y. Mohammed0Sarkawt A. Sami1Jalal M. Salih2Department of Physics, College of Science, University of Duhok, Kurdistan Region-IraqDepartment of Physics, College of Science, University of Duhok, Kurdistan Region-IraqDepartment of Physics, College of Science, University of Duhok, Kurdistan Region-IraqLead halide perovskites have attracted considerable attention as one of the most promising materials for optoelectronic applications. The structural, electronic, and optical properties of the cubic perovskite CsPbF3 were studied using density functional theory in conjunction with plane waves, norm-conserving pseudopotentials, and Perdew-Berg-Erzenhof flavor of generalized gradient approximation. The obtained structural parameters are a good agreement with the experimentally measured and other’s theoretically predicted values. The obtained electronic band structure revealed that cubic CsPbF3 has a direct fundamental band gap of 2.99 eV at point R. The calculated energy band gaps at the high symmetry points agree with the other available theoretical results. The GW method is adapted to correct the underestimated fundamental energy gap value to 4.05 eV. The contribution of the different bands was analyzed from the total and partial density of states. The electron densities show that Cs and F have strong ionic bonds, whereas Pb and F have strong covalent bonds. The optical properties of CsPbF3 were calculated using the density functional perturbation theory and Kramers-Kronig relations. The wide and direct bandgap nature and the calculated optical properties imply that cubic CsPbF3 can be used in optical and optoelectronic devices for high frequencies visible and low frequencies ultraviolet electromagnetic radiation.https://periodicals.karazin.ua/eejp/article/view/21305cspbf3perovskitestructural propertiesbandgapoptoelectronic propertiesfirst-principles method |
| spellingShingle | Zozan Y. Mohammed Sarkawt A. Sami Jalal M. Salih First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3 East European Journal of Physics cspbf3 perovskite structural properties bandgap optoelectronic properties first-principles method |
| title | First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3 |
| title_full | First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3 |
| title_fullStr | First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3 |
| title_full_unstemmed | First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3 |
| title_short | First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3 |
| title_sort | first principles calculation of structural electronic and optical properties of cubic perovskite cspbf3 |
| topic | cspbf3 perovskite structural properties bandgap optoelectronic properties first-principles method |
| url | https://periodicals.karazin.ua/eejp/article/view/21305 |
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