Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite
We analyzed the structure of the double perovskite Cs2AgBiBr6 utilizing Density Functional Theory (DFT), adding different doping concentrations of the Sb atom (Cs2AgBi1-x SbxBr6, with x = 0.0625, 0.125, 0.1875). The investigation concentrated on the electronic structure of both pure and doped config...
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Elsevier
2025-01-01
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625000086 |
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| author | Lhouceine Moulaoui Abdelhafid Najim Marouane Archi Mohamed Al-Hattab Omar Bajjou Anass Bakour Youssef Lachtioui Khalid Rahmani Bouzid Manaut |
| author_facet | Lhouceine Moulaoui Abdelhafid Najim Marouane Archi Mohamed Al-Hattab Omar Bajjou Anass Bakour Youssef Lachtioui Khalid Rahmani Bouzid Manaut |
| author_sort | Lhouceine Moulaoui |
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| description | We analyzed the structure of the double perovskite Cs2AgBiBr6 utilizing Density Functional Theory (DFT), adding different doping concentrations of the Sb atom (Cs2AgBi1-x SbxBr6, with x = 0.0625, 0.125, 0.1875). The investigation concentrated on the electronic structure of both pure and doped configurations, emphasizing the total density of states (TDOS) and the atomic orbital densities for each structure. The pure structure exhibits a maximum absorption coefficient of 7.65 × 104 cm−1 at a wavelength of 285 nm. Furthermore, we assessed multiple optical properties including reflectivity (R), absorption coefficient (α), refractive index (n*), dielectric function (ε), optical conductivity (σ), and loss function L(ω). The findings demonstrate that Sb doping diminishes the bandgap energy and increases the absorption coefficient in the visible spectrum. The enhancements indicate that Sb-doped Cs2AgBiBr6 hold significant potential for photovoltaic (PV) applications. |
| format | Article |
| id | doaj-art-501efac5d78f4d65a47454bc136ce011 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-501efac5d78f4d65a47454bc136ce0112025-01-29T05:01:00ZengElsevierResults in Chemistry2211-71562025-01-0113102025Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskiteLhouceine Moulaoui0Abdelhafid Najim1Marouane Archi2Mohamed Al-Hattab3Omar Bajjou4Anass Bakour5Youssef Lachtioui6Khalid Rahmani7Bouzid Manaut8LRPSI, Faculty of Polydisciplinary, Sultan Moulay Slimane University, B.P 592, 23000 Beni Mellal, MoroccoLaboratory of Engineering in Chemistry and Physics of Matter (LIPCM), Faculty of Sciences and Technics, Sultan Moulay Slimane University, B.P 523, 23000 Beni Mellal, MoroccoLRPSI, Faculty of Polydisciplinary, Sultan Moulay Slimane University, B.P 592, 23000 Beni Mellal, MoroccoLaboratory of Engineering in Chemistry and Physics of Matter (LIPCM), Faculty of Sciences and Technics, Sultan Moulay Slimane University, B.P 523, 23000 Beni Mellal, MoroccoLaboratory of Engineering in Chemistry and Physics of Matter (LIPCM), Faculty of Sciences and Technics, Sultan Moulay Slimane University, B.P 523, 23000 Beni Mellal, Morocco; UNESCO UNISA Africa Chair in Nanosciences and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa; Corresponding author at: Laboratory of Engineering in Chemistry and Physics of Matter (LIPCM), Faculty of Sciences and Technics, Sultan Moulay Slimane University, B.P 523, 23000 Beni Mellal, Morocco.Laboratory of Materials, Energy and System Control, Faculty of Sciences and Technics, Hassan II University of Casablanca, 146 Mohammedia, MoroccoLaboratory of Engineering in Chemistry and Physics of Matter (LIPCM), Faculty of Sciences and Technics, Sultan Moulay Slimane University, B.P 523, 23000 Beni Mellal, MoroccoPSES, ERC, Ecole Normale Supérieure, Mohammed V University in Rabat, P. O. Box: BP 5118, Takkadoum, Rabat 10000, MoroccoLRPSI, Faculty of Polydisciplinary, Sultan Moulay Slimane University, B.P 592, 23000 Beni Mellal, MoroccoWe analyzed the structure of the double perovskite Cs2AgBiBr6 utilizing Density Functional Theory (DFT), adding different doping concentrations of the Sb atom (Cs2AgBi1-x SbxBr6, with x = 0.0625, 0.125, 0.1875). The investigation concentrated on the electronic structure of both pure and doped configurations, emphasizing the total density of states (TDOS) and the atomic orbital densities for each structure. The pure structure exhibits a maximum absorption coefficient of 7.65 × 104 cm−1 at a wavelength of 285 nm. Furthermore, we assessed multiple optical properties including reflectivity (R), absorption coefficient (α), refractive index (n*), dielectric function (ε), optical conductivity (σ), and loss function L(ω). The findings demonstrate that Sb doping diminishes the bandgap energy and increases the absorption coefficient in the visible spectrum. The enhancements indicate that Sb-doped Cs2AgBiBr6 hold significant potential for photovoltaic (PV) applications.http://www.sciencedirect.com/science/article/pii/S2211715625000086Double perovskiteCs2AgBiBr6DFTTDOSBandgapPV application |
| spellingShingle | Lhouceine Moulaoui Abdelhafid Najim Marouane Archi Mohamed Al-Hattab Omar Bajjou Anass Bakour Youssef Lachtioui Khalid Rahmani Bouzid Manaut Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite Results in Chemistry Double perovskite Cs2AgBiBr6 DFT TDOS Bandgap PV application |
| title | Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite |
| title_full | Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite |
| title_fullStr | Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite |
| title_full_unstemmed | Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite |
| title_short | Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite |
| title_sort | theoretical study of the sb substitution effect on the optoelectronic properties of cs2agbibr6 double perovskite |
| topic | Double perovskite Cs2AgBiBr6 DFT TDOS Bandgap PV application |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625000086 |
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