Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study
To identify a promising alternative to lead-based materials for solar cell application, we investigated the different physical properties of K2ScCoX6 (X = F, Cl) perovskites. Both materials have ferromagnetic ground state. The obtained optimize lattice constants are found to be 8.48 Å and 10.04 Å fo...
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Elsevier
2024-12-01
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| Series: | Case Studies in Thermal Engineering |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214157X24014643 |
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| author | Vineet Tirth Amina Muhammad Kamran Salhah Hamed Alrefaee A.M. Quraishi Dilsora Abduvalieva Albandary Almahri Naseem Akhter Noureddine Elboughdiri Rawaa M. Mohammed Ali Algahtani Hassan Alqahtani N.M.A. Hadia Abid Zaman |
| author_facet | Vineet Tirth Amina Muhammad Kamran Salhah Hamed Alrefaee A.M. Quraishi Dilsora Abduvalieva Albandary Almahri Naseem Akhter Noureddine Elboughdiri Rawaa M. Mohammed Ali Algahtani Hassan Alqahtani N.M.A. Hadia Abid Zaman |
| author_sort | Vineet Tirth |
| collection | DOAJ |
| description | To identify a promising alternative to lead-based materials for solar cell application, we investigated the different physical properties of K2ScCoX6 (X = F, Cl) perovskites. Both materials have ferromagnetic ground state. The obtained optimize lattice constants are found to be 8.48 Å and 10.04 Å for K2ScCoF6 and K2ScCoCl6 respectively. Our finding indicate that these materials exhibit excellent structural, mechanical, the thermal stability, as evidenced by their Goldsmith's tolerance factor, elastic parameters, and negative formation energies. The formation energy is found to be -2.4 and -2.1 eV/atom for K2ScCoF6 and K2ScCoCl6 respectively. The electronic properties reveals that both materials have semiconducting nature. Notably, we observed low direct bandgap of 0.93 eV for K2ScCoF6 and 1.22 eV for K2ScCoCl6, which contrast with the typically large bandgap values reported for most halide double perovskite. The calculated values of Poisson's and Pugh's ratios, along with positive Cauchy's pressure, suggest a ductile nature for these compounds. Additionally, the optical properties show high absorption and optical conductivity, coupled with low reflectivity and minimal energy loss in lower energy ranges. These results suggest that the halogen-based double perovskite materials have significant potential as photovoltaic absorber materials in solar cell applications. Furthermore, their higher Seebeck coefficients, power factors and low thermal conductivity at room temperature underscore their potential for thermoelectric applications. |
| format | Article |
| id | doaj-art-5b27e7cc00e34c62b891dd0b4ad054e4 |
| institution | OA Journals |
| issn | 2214-157X |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Case Studies in Thermal Engineering |
| spelling | doaj-art-5b27e7cc00e34c62b891dd0b4ad054e42025-08-20T02:37:32ZengElsevierCase Studies in Thermal Engineering2214-157X2024-12-016410543310.1016/j.csite.2024.105433Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles studyVineet Tirth0 Amina1Muhammad Kamran2Salhah Hamed Alrefaee3A.M. Quraishi4Dilsora Abduvalieva5Albandary Almahri6Naseem Akhter7Noureddine Elboughdiri8Rawaa M. Mohammed9Ali Algahtani10Hassan Alqahtani11N.M.A. Hadia12Abid Zaman13Central Labs, King Khalid University, AlQura'a, Abha, P.O. Box 960, Kingdom of Saudi Arabia; Mechanical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Asir, Kingdom of Saudi ArabiaDepartment of Physics, Bacha Khan University Charsadda, PakistanDepartment of Electronics, University of Peshawar, Peshawar, 25120, PakistanDepartment of Chemistry, College of Science, Yanbu-30799, Taibah University, Al-Madina, Kingdom of Saudi ArabiaDepartment of Electrical Engineering, College of Engineering, Qassim University, Buraydah, 51452, Saudi ArabiaDepartment of Mathematics and Information Technologies, Tashkent State Pedagogical University, Bunyodkor Avenue, 27, Tashkent, 100070, UzbekistanDepartment of Chemistry, College of Science and Humanities in Prince Sattam Bin Abdulaziz University Al-Kharj 11942, Saudi ArabiaDepartment of Physics, College of Science, Qassim University, Buraydah-51452, Saudi ArabiaChemical Engineering Department, College of Engineering, University of Ha'il, P.O. Box 2440, Ha'il, 81441, Saudi ArabiaPh.D in Clinical Microbiology, College of Nursing, Al-Mustaqbal University, IraqCentral Labs, King Khalid University, AlQura'a, Abha, P.O. Box 960, Kingdom of Saudi Arabia; Mechanical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Asir, Kingdom of Saudi ArabiaDepartment of Mechanical Engineering, Taibah University, Medina, 42353, Kingdom of Saudi ArabiaDepartment of Physics, College of Science, Jouf University, Sakaka, 2014, Al-Jouf, Saudi ArabiaDepartment of Physics, Riphah International University Islamabad, 44000, Pakistan; Corresponding author.To identify a promising alternative to lead-based materials for solar cell application, we investigated the different physical properties of K2ScCoX6 (X = F, Cl) perovskites. Both materials have ferromagnetic ground state. The obtained optimize lattice constants are found to be 8.48 Å and 10.04 Å for K2ScCoF6 and K2ScCoCl6 respectively. Our finding indicate that these materials exhibit excellent structural, mechanical, the thermal stability, as evidenced by their Goldsmith's tolerance factor, elastic parameters, and negative formation energies. The formation energy is found to be -2.4 and -2.1 eV/atom for K2ScCoF6 and K2ScCoCl6 respectively. The electronic properties reveals that both materials have semiconducting nature. Notably, we observed low direct bandgap of 0.93 eV for K2ScCoF6 and 1.22 eV for K2ScCoCl6, which contrast with the typically large bandgap values reported for most halide double perovskite. The calculated values of Poisson's and Pugh's ratios, along with positive Cauchy's pressure, suggest a ductile nature for these compounds. Additionally, the optical properties show high absorption and optical conductivity, coupled with low reflectivity and minimal energy loss in lower energy ranges. These results suggest that the halogen-based double perovskite materials have significant potential as photovoltaic absorber materials in solar cell applications. Furthermore, their higher Seebeck coefficients, power factors and low thermal conductivity at room temperature underscore their potential for thermoelectric applications.http://www.sciencedirect.com/science/article/pii/S2214157X24014643Double perovskitesFerromagneticSeebeck and BoltzTrap2Thermoelectric properties |
| spellingShingle | Vineet Tirth Amina Muhammad Kamran Salhah Hamed Alrefaee A.M. Quraishi Dilsora Abduvalieva Albandary Almahri Naseem Akhter Noureddine Elboughdiri Rawaa M. Mohammed Ali Algahtani Hassan Alqahtani N.M.A. Hadia Abid Zaman Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study Case Studies in Thermal Engineering Double perovskites Ferromagnetic Seebeck and BoltzTrap2 Thermoelectric properties |
| title | Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study |
| title_full | Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study |
| title_fullStr | Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study |
| title_full_unstemmed | Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study |
| title_short | Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study |
| title_sort | structural electronic magnetic optical and thermoelectric properties of ferromagnetic double perovskites k2sccox6 x f cl a first principles study |
| topic | Double perovskites Ferromagnetic Seebeck and BoltzTrap2 Thermoelectric properties |
| url | http://www.sciencedirect.com/science/article/pii/S2214157X24014643 |
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