First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb)
The stability, electronic, optical and thermodynamic properties of X3OI (X = Na, K, Rb) have been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal lattice constants of the three materials. The results show that the three compounds are stable and the calculated t...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-01-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422020373 |
| _version_ | 1797943008406011904 |
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| author | Qi-Qi Liang De-Yuan Hu Tian-Yu Tang Hua-Xu Gao Shi-Quan Wu Li Li Yan-Lin Tang |
| author_facet | Qi-Qi Liang De-Yuan Hu Tian-Yu Tang Hua-Xu Gao Shi-Quan Wu Li Li Yan-Lin Tang |
| author_sort | Qi-Qi Liang |
| collection | DOAJ |
| description | The stability, electronic, optical and thermodynamic properties of X3OI (X = Na, K, Rb) have been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal lattice constants of the three materials. The results show that the three compounds are stable and the calculated thermodynamic properties show that they conform to Dulong-Petit's law. They absorb light more strongly in the ultraviolet region and are direct bandgap semiconductors, which can be potential photodetector materials. Rb3OI has a band gap value of 1.69eV, which has the potential to be used as the absorption layer material for perovskite solar cells. The results provide a theoretical basis for further experimental study of these three materials. |
| first_indexed | 2024-04-10T20:17:04Z |
| format | Article |
| id | doaj.art-3faa114025204037a3cf41dc90db0e1c |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-04-10T20:17:04Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-3faa114025204037a3cf41dc90db0e1c2023-01-26T04:46:40ZengElsevierJournal of Materials Research and Technology2238-78542023-01-012232453254First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb)Qi-Qi Liang0De-Yuan Hu1Tian-Yu Tang2Hua-Xu Gao3Shi-Quan Wu4Li Li5Yan-Lin Tang6School of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaCorresponding author.; School of Physics, Guizhou University, Guiyang 550025, ChinaThe stability, electronic, optical and thermodynamic properties of X3OI (X = Na, K, Rb) have been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal lattice constants of the three materials. The results show that the three compounds are stable and the calculated thermodynamic properties show that they conform to Dulong-Petit's law. They absorb light more strongly in the ultraviolet region and are direct bandgap semiconductors, which can be potential photodetector materials. Rb3OI has a band gap value of 1.69eV, which has the potential to be used as the absorption layer material for perovskite solar cells. The results provide a theoretical basis for further experimental study of these three materials.http://www.sciencedirect.com/science/article/pii/S2238785422020373First-principleStructural propertiesBand structureThermodynamic properties |
| spellingShingle | Qi-Qi Liang De-Yuan Hu Tian-Yu Tang Hua-Xu Gao Shi-Quan Wu Li Li Yan-Lin Tang First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb) Journal of Materials Research and Technology First-principle Structural properties Band structure Thermodynamic properties |
| title | First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb) |
| title_full | First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb) |
| title_fullStr | First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb) |
| title_full_unstemmed | First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb) |
| title_short | First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb) |
| title_sort | first principles calculations to investigate structural electronic optical and thermodynamic properties of anti perovskite compounds x3oi x na k rb |
| topic | First-principle Structural properties Band structure Thermodynamic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2238785422020373 |
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