First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications
The pursuit of advanced materials to address global energy challenges has directed attention to halide perovskites, known for their promising technological applications. In this study, we investigate the structural, electronic, elastic, and optical properties of Tl-based fluoro-perovskites TlXF3 (X ...
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Elsevier
2025-08-01
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| Series: | Electrochemistry Communications |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1388248125000906 |
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| author | Amina Maryam Liaqat Salhah Hamed Alrefaee Muhammad Inam Ul Haq Dilsora Abduvalieva Naseem Akhter Vineet Tirth Ali Algahtani Amnah Mohammed Alsuhaibani Moamen S. Refat N.M.A. Hadia |
| author_facet | Amina Maryam Liaqat Salhah Hamed Alrefaee Muhammad Inam Ul Haq Dilsora Abduvalieva Naseem Akhter Vineet Tirth Ali Algahtani Amnah Mohammed Alsuhaibani Moamen S. Refat N.M.A. Hadia |
| author_sort | Amina |
| collection | DOAJ |
| description | The pursuit of advanced materials to address global energy challenges has directed attention to halide perovskites, known for their promising technological applications. In this study, we investigate the structural, electronic, elastic, and optical properties of Tl-based fluoro-perovskites TlXF3 (X = Ti, Zr) using density functional theory (DFT) with the Wien2k package. Structural stability is confirmed via tolerance factor analysis, while thermodynamic stability is validated through negative formation energies. Phonon dispersion calculations affirm the dynamic stability of these compounds. The optimized lattice constants are found to be 4.25 and 4.47 Å. Employing the modified Becke-Johnson potential, the electronic band structure and density of states are computed revealing a half-metallic nature of both compounds, with excellent consistency between band structure and density of states findings. In both material the valence and conductions bands are overlapped at Fermi level for spin up configuration while in spin down configuration they have band gap of 4.8 eV and 5.6 eV for TlTiF3 and TlZrF3 respectively. Elastic properties show that both TlTiF3 and TlZrF3 meet mechanical stability criteria, with TlTiF3 demonstrating superior resistance to compressive and shear stresses, indicating enhanced mechanical robustness. The elastic analysis further indicates anisotropic, ductile behavior in both compounds. Optical analysis across a broad energy range highlights the potential of these materials for optoelectronic applications, suggesting their suitability for advanced device architectures. This study provides a foundation for further experimental exploration and device innovation in the field of halide perovskites. |
| format | Article |
| id | doaj-art-3bf142e73e184fd7b315af0c8dda1eaf |
| institution | DOAJ |
| issn | 1388-2481 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Electrochemistry Communications |
| spelling | doaj-art-3bf142e73e184fd7b315af0c8dda1eaf2025-08-20T02:48:39ZengElsevierElectrochemistry Communications1388-24812025-08-0117710795110.1016/j.elecom.2025.107951First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications Amina0Maryam Liaqat1Salhah Hamed Alrefaee2Muhammad Inam Ul Haq3Dilsora Abduvalieva4Naseem Akhter5Vineet Tirth6Ali Algahtani7Amnah Mohammed Alsuhaibani8Moamen S. Refat9N.M.A. Hadia10Department of Physics, Bacha Khan University Charsadda, PakistanDepartment of Computational physics, University of Okara, Pakistan; Corresponding author.Department of Chemistry, College of Science, Yanbu-30799, Taibah University, Madinah Saudi ArabiaDepartment of Computer Science and Bioinformatics, Khushal Khan Khattak University KarakDepartment of Mathematics and Information Technologies, Tashkent State Pedagogical University, Bunyodkor avenue, 27, Tashkent, 100070, UzbekistanDepartment of Physics, College of Science, Qassim University, Buraydah 51452, Saudi ArabiaMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Saudi Arabia; Centre for Engineering and Technology Innovations, King Khalid University, Abha 61421, Asir, Saudi ArabiaMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, P.O. Box 9004, Abha 61413, Asir, Saudi ArabiaDepartment of Sports Health, College of Sport Sciences & Physical Activity, Princess Nourah bint Abdulrahman University, PO Box 84428, Riyadh 11671, Saudi ArabiaDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of physics, College of Science, Jouf University, Sakaka 2014, Al-Jouf, Saudi ArabiaThe pursuit of advanced materials to address global energy challenges has directed attention to halide perovskites, known for their promising technological applications. In this study, we investigate the structural, electronic, elastic, and optical properties of Tl-based fluoro-perovskites TlXF3 (X = Ti, Zr) using density functional theory (DFT) with the Wien2k package. Structural stability is confirmed via tolerance factor analysis, while thermodynamic stability is validated through negative formation energies. Phonon dispersion calculations affirm the dynamic stability of these compounds. The optimized lattice constants are found to be 4.25 and 4.47 Å. Employing the modified Becke-Johnson potential, the electronic band structure and density of states are computed revealing a half-metallic nature of both compounds, with excellent consistency between band structure and density of states findings. In both material the valence and conductions bands are overlapped at Fermi level for spin up configuration while in spin down configuration they have band gap of 4.8 eV and 5.6 eV for TlTiF3 and TlZrF3 respectively. Elastic properties show that both TlTiF3 and TlZrF3 meet mechanical stability criteria, with TlTiF3 demonstrating superior resistance to compressive and shear stresses, indicating enhanced mechanical robustness. The elastic analysis further indicates anisotropic, ductile behavior in both compounds. Optical analysis across a broad energy range highlights the potential of these materials for optoelectronic applications, suggesting their suitability for advanced device architectures. This study provides a foundation for further experimental exploration and device innovation in the field of halide perovskites.http://www.sciencedirect.com/science/article/pii/S1388248125000906Density functional theory (DFT)Half-metallicSpintronicsReflective coatingsUV-blocking |
| spellingShingle | Amina Maryam Liaqat Salhah Hamed Alrefaee Muhammad Inam Ul Haq Dilsora Abduvalieva Naseem Akhter Vineet Tirth Ali Algahtani Amnah Mohammed Alsuhaibani Moamen S. Refat N.M.A. Hadia First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications Electrochemistry Communications Density functional theory (DFT) Half-metallic Spintronics Reflective coatings UV-blocking |
| title | First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications |
| title_full | First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications |
| title_fullStr | First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications |
| title_full_unstemmed | First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications |
| title_short | First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications |
| title_sort | first principles investigation of structural electronic mechanical and optical properties of tl based halide perovskites tlxf3 x ti zr for reflective coating applications |
| topic | Density functional theory (DFT) Half-metallic Spintronics Reflective coatings UV-blocking |
| url | http://www.sciencedirect.com/science/article/pii/S1388248125000906 |
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