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Insight into structural, Opto-electronic and elastic properties of lead-free double perovskites Cs2TlInX6 (X = Cl, Br and I) for optoelectronic applications: A first principles calculations

Nimra EhsanDepartment of Chemistry, University of Education, Lahore, PakistanTasawer Shahzad AhmadDepartment of Physics, University of Okara, PakistanMian H. R. MahmoodDepartment of Chemistry, University of Education, Lahore, PakistanSalhah Hamed AlrefaeeDepartment of Chemistry, College of Science, Yanbu-30799, Taibah University, Al-Madina, Saudi ArabiaNaseem AkhterDepartment of Physics, College of Science, Qassim University, Buraydah 51452, Saudi ArabiaTatyana OrlovaDepartment of Physics and Its Teaching Methods, Tashkent State Pedagogical University, Tashkent, UzbekistanVineet TirthCentre for Engineering and Technology Innovations, King Khalid University, Abha 61421, Asir, Saudi ArabiaAli AlgahtaniMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Saudi ArabiaAmnah Mohammed AlsuhaibaniDepartment of Sports Health, College of Sport Sciences & Physical Activity, Princess Nourah bint Abdulrahman University, PO Box 84428, Riyadh 11671, Saudi ArabiaMoamen S. RefatDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaAbid ZamanDepartment of Physics, Riphah International University Islamabad 44000, Pakistan
2025en
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In recent years, lead-free double perovskites have gained attention due to their potential in optoelectronics . This study investigates the structural, electronic, mechanical and optical properties of Cs 2 TlInX 6 (X = Cl, Br, I) using first-principles calculations. Structural optimizations reveal increasing lattice constants (11.05 Å −12.28 Å) with larger anions, while band structure analysis indicates indirect band gaps of 3.52 eV, 2.49 eV and 1.45 eV for Cl, Br, and I variants suitable for visible to ultra-visible applications. Mechanical analysis confirms structural stability with Cs 2 TlInCl 6 exhibiting the highest bulk modulus (28.3 GPa) and Cs 2 TlInI 6 demonstrating enhanced flexibility. Optical assessments show significant light absorption with Cs 2 TlInI 6 possessing the highest dielectric constant (4.05). These findings highlight the potential of Cs 2 TlInX 6 as stable, tunable, and highly absorptive materials, making them promising candidates for next-generation photovoltaic and optoelectronic applications.

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DOI
10.1016/j.elecom.2025.107930

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