Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory
This study utilizes density functional theory (DFT) with the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively investigate the structural, electronic, elastic, and optical properties of Rb2TlIrF6 and Rb2TlRhF6 double perovskite compounds. Struct...
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| Language: | English |
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Elsevier
2025-01-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724007642 |
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| author | Wasi Ullah Nasir Rahman Mudasser Husain Wafa Mohammed Almalki Khamael M. Abualnaja Ghaida Alosaimi Soufyane Belhachi Bashar.M. Al-Khamiseh Vineet Tirth Ahmed Azzouz-Rached Hanan A. Althobaiti Farooq Ali |
| author_facet | Wasi Ullah Nasir Rahman Mudasser Husain Wafa Mohammed Almalki Khamael M. Abualnaja Ghaida Alosaimi Soufyane Belhachi Bashar.M. Al-Khamiseh Vineet Tirth Ahmed Azzouz-Rached Hanan A. Althobaiti Farooq Ali |
| author_sort | Wasi Ullah |
| collection | DOAJ |
| description | This study utilizes density functional theory (DFT) with the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively investigate the structural, electronic, elastic, and optical properties of Rb2TlIrF6 and Rb2TlRhF6 double perovskite compounds. Structural stability assessments affirm that both materials maintain their integrity under standard conditions, demonstrating robust frameworks. The calculated elastic constants reveal mechanical stability, elasticity, and directional anisotropy, emphasizing their resilience and adaptability in varied environments. Electronic band structure calculations categorize Rb2TlIrF6 and Rb2TlRhF6 as direct bandgap semiconductors, with respective bandgaps of 2.61 eV and 1.94 eV at the L–L symmetry points, underscoring their potential in optoelectronic applications. The optical properties were analyzed through key parameters: refractive index n(ω), optical conductivity σ(ω), reflectivity R(ω), absorption coefficient α(ω), and extinction coefficient k(ω). Additionally, the real and imaginary parts of the dielectric function ∊1(ω) and ∊2(ω) were evaluated, indicating effective light interaction and absorption properties in the visible to UV range. These findings suggest that Rb2TlIrF6 and Rb2TlRhF6 exhibit advantageous optoelectronic characteristics suitable for semiconductor and next-generation electronic devices. |
| format | Article |
| id | doaj-art-9ccf06a037c44cbdb151359074119060 |
| institution | Kabale University |
| issn | 2211-3797 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj-art-9ccf06a037c44cbdb1513590741190602025-01-18T05:04:30ZengElsevierResults in Physics2211-37972025-01-0168108079Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theoryWasi Ullah0Nasir Rahman1Mudasser Husain2Wafa Mohammed Almalki3Khamael M. Abualnaja4Ghaida Alosaimi5Soufyane Belhachi6Bashar.M. Al-Khamiseh7Vineet Tirth8Ahmed Azzouz-Rached9Hanan A. Althobaiti10Farooq Ali11Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, KPK, PakistanDepartment of Physics, University of Lakki Marwat, Lakki Marwat 28420, KPK, Pakistan; Corresponding authors.Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, KPK, Pakistan; Corresponding authors.Department of Physics, Turabah University College, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Taif University, Taif 21944, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Taif University, Taif 21944, Saudi ArabiaArtificial Intelligence Laboratory for Mechanical and Civil Structures and Soil, University Center of Naama, P.O. Box 66, Naama 45000, Algeria; Institute of Technology, University Center Salhi Ahmed of Naama, P.O. Box 66, Naama 45000, AlgeriaMEU Research Unit, Middle East University, Amman, JordanMechanical 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, Kingdom of Saudi ArabiaFaculty of Sciences, Saad Dahleb University of blida 1, B. P. 270, Route de Soumaa, Blida, AlgeriaPhysics Department, College of Science, Taif University, P.O Box 11099, Taif 21944, Saudi ArabiaDepartment of Physics, Riphah International University, Lahore Campus, PakistanThis study utilizes density functional theory (DFT) with the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively investigate the structural, electronic, elastic, and optical properties of Rb2TlIrF6 and Rb2TlRhF6 double perovskite compounds. Structural stability assessments affirm that both materials maintain their integrity under standard conditions, demonstrating robust frameworks. The calculated elastic constants reveal mechanical stability, elasticity, and directional anisotropy, emphasizing their resilience and adaptability in varied environments. Electronic band structure calculations categorize Rb2TlIrF6 and Rb2TlRhF6 as direct bandgap semiconductors, with respective bandgaps of 2.61 eV and 1.94 eV at the L–L symmetry points, underscoring their potential in optoelectronic applications. The optical properties were analyzed through key parameters: refractive index n(ω), optical conductivity σ(ω), reflectivity R(ω), absorption coefficient α(ω), and extinction coefficient k(ω). Additionally, the real and imaginary parts of the dielectric function ∊1(ω) and ∊2(ω) were evaluated, indicating effective light interaction and absorption properties in the visible to UV range. These findings suggest that Rb2TlIrF6 and Rb2TlRhF6 exhibit advantageous optoelectronic characteristics suitable for semiconductor and next-generation electronic devices.http://www.sciencedirect.com/science/article/pii/S2211379724007642DFTWien2KStructural stabilityElastic stabilityTB-mBJ potentialSemiconductor |
| spellingShingle | Wasi Ullah Nasir Rahman Mudasser Husain Wafa Mohammed Almalki Khamael M. Abualnaja Ghaida Alosaimi Soufyane Belhachi Bashar.M. Al-Khamiseh Vineet Tirth Ahmed Azzouz-Rached Hanan A. Althobaiti Farooq Ali Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory Results in Physics DFT Wien2K Structural stability Elastic stability TB-mBJ potential Semiconductor |
| title | Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory |
| title_full | Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory |
| title_fullStr | Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory |
| title_full_unstemmed | Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory |
| title_short | Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory |
| title_sort | modelling of structural mechanical electronic and optical properties of rb2tlxf6 x ir rh double perovskite compounds through density functional theory |
| topic | DFT Wien2K Structural stability Elastic stability TB-mBJ potential Semiconductor |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724007642 |
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