Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals
In recent years, the remarkable photoelectric properties exhibited by perovskite materials have stimulated scientific inquiry, prompting investigations into novel perovskite variants and derivatives characterized by environmentally friendly attributes and robust stability. These materials offer pote...
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Elsevier
2024-12-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022424002007 |
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| author | Abdelkebir Ejjabli Mohamed Karouchi Mohamed Al-Hattab Omar Bajjou Khalid Rahmani Youssef Lachtioui |
| author_facet | Abdelkebir Ejjabli Mohamed Karouchi Mohamed Al-Hattab Omar Bajjou Khalid Rahmani Youssef Lachtioui |
| author_sort | Abdelkebir Ejjabli |
| collection | DOAJ |
| description | In recent years, the remarkable photoelectric properties exhibited by perovskite materials have stimulated scientific inquiry, prompting investigations into novel perovskite variants and derivatives characterized by environmentally friendly attributes and robust stability. These materials offer potential as efficient solar light harvesters. Our study concentrates on elucidating the structural, electronic, and optical properties of the newly discovered stable lead-free double perovskite K2AgSbBr6, employing first-principles methods rooted in Density Functional Theory (DFT). We confirm the structural and dynamical stabilities of K2AgSbBr6 through computational analysis. Our calculations reveal that the examined compound exhibits characteristics of an indirect semiconductor, with a band gap of 0.857 eV (L-X). Notably, our findings demonstrate that the compound displays enhanced photovoltaic performance, as evidenced by elevated optical absorption coefficients exceeding 105 cm−1, surpassing those of CH3NH3PbI3. These results underscore the potential of K2AgSbBr6, a novel lead-free double perovskite, as a promising candidate for exceptional light-absorbing material spanning the UV and visible spectra. |
| format | Article |
| id | doaj-art-944f74519c8b42b0b2935ff7e0f30ef7 |
| institution | Kabale University |
| issn | 2667-0224 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-944f74519c8b42b0b2935ff7e0f30ef72024-11-27T05:03:20ZengElsevierChemical Physics Impact2667-02242024-12-019100656Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionalsAbdelkebir Ejjabli0Mohamed Karouchi1Mohamed Al-Hattab2Omar Bajjou3Khalid Rahmani4Youssef Lachtioui5Laboratory of Engineering in Chemistry and Physics of Matter Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, MoroccoLaboratory of Engineering in Chemistry and Physics of Matter Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, MoroccoLaboratory of Engineering in Chemistry and Physics of Matter Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, Morocco; Ecole Normale Superieure Mohammed V University, BP 5118, Rabat MoroccoLaboratory of Engineering in Chemistry and Physics of Matter Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, Morocco; UNESCO UNISA Africa Chair in Nanosciences & Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa; Corresponding author.Ecole Normale Superieure Mohammed V University, BP 5118, Rabat Morocco; PSES, ERC, Ecole Normale Supérieure, Mohammed V University in Rabat P. O. Box: BP5118 Takkadoum Rabat-10000, MoroccoLaboratory of Engineering in Chemistry and Physics of Matter Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, MoroccoIn recent years, the remarkable photoelectric properties exhibited by perovskite materials have stimulated scientific inquiry, prompting investigations into novel perovskite variants and derivatives characterized by environmentally friendly attributes and robust stability. These materials offer potential as efficient solar light harvesters. Our study concentrates on elucidating the structural, electronic, and optical properties of the newly discovered stable lead-free double perovskite K2AgSbBr6, employing first-principles methods rooted in Density Functional Theory (DFT). We confirm the structural and dynamical stabilities of K2AgSbBr6 through computational analysis. Our calculations reveal that the examined compound exhibits characteristics of an indirect semiconductor, with a band gap of 0.857 eV (L-X). Notably, our findings demonstrate that the compound displays enhanced photovoltaic performance, as evidenced by elevated optical absorption coefficients exceeding 105 cm−1, surpassing those of CH3NH3PbI3. These results underscore the potential of K2AgSbBr6, a novel lead-free double perovskite, as a promising candidate for exceptional light-absorbing material spanning the UV and visible spectra.http://www.sciencedirect.com/science/article/pii/S2667022424002007DFT calculationsDouble perovskiteOpto-electronic propertiesDensity of statesBand gapDielectric function |
| spellingShingle | Abdelkebir Ejjabli Mohamed Karouchi Mohamed Al-Hattab Omar Bajjou Khalid Rahmani Youssef Lachtioui Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals Chemical Physics Impact DFT calculations Double perovskite Opto-electronic properties Density of states Band gap Dielectric function |
| title | Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals |
| title_full | Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals |
| title_fullStr | Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals |
| title_full_unstemmed | Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals |
| title_short | Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals |
| title_sort | investigation of lead free halide k2agsbbr6 double perovskite s structural electronic and optical properties using dft functionals |
| topic | DFT calculations Double perovskite Opto-electronic properties Density of states Band gap Dielectric function |
| url | http://www.sciencedirect.com/science/article/pii/S2667022424002007 |
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