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Structural, electronic, mechanical, optical and thermoelectric properties of double perovskites A2CuAlCl6 (A=Cs, Rb, K) with direct bandgap using DFT study

Tasawer Shahzad AhmadDepartment of Physics, University of Okara, PakistanNimra EhsanDepartment of Chemistry, The University of Lahore, Lahore, PakistanS. M. Sohail GilaniDepartment of Physics, University of Okara, PakistanMaryam LiaqatDepartment of Physics, University of Okara, PakistanAnwar ul HaqDepartment of Physics, The University of Lahore, 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, UzbekistanAnvar NurmuhammedovWestern Caspian University, Baku, AzerbaijanVineet TirthCentral Labs, King Khalid University, AlQura'a, Abha, P.O. Box 960, Kingdom of Saudi ArabiaAli AlgahtaniCentral Labs, King Khalid University, AlQura'a, Abha, P.O. Box 960, Kingdom of Saudi ArabiaAbid ZamanDepartment of Physics, Riphah International University Islamabad, 44000, Pakistan

Materials Chemistry and Physicsjournal2025en

ABI

Annotatsiya

In this study, density functional theory (DFT) calculations were employed to investigate the structural, electronic, optical and elastic properties of the lead-free double perovskite compounds A 2 CuAlCl 6 (A = Cs, Rb, K). These materials present a promising alternative for solar cell applications due to their reduced toxicity compared to lead-based perovskites. The structural stability was ensured by calculating the formation energy of these materials. Further to check the dynamic stability we calculated the phonon dispersion curve . The electronic properties were studied by examining the band structure and density of states . The electronic properties indicate the semiconducting nature of these materials. The band gap is found to be 1.70 eV, 1.76 eV and 1.86 eV are observed for Cs 2 CuAlCl 6 , Rb 2 CuAlCl 6 and K 2 CuAlCl 6 respectively. Additionally, we calculated the elastic constants to explore the mechanical properties of these materials and we found that all these materials are mechanically stable and have ductile nature. To understand the optical behavior, various parameters such as like refractive index , complex dielectric function , optical conductivity and absorption coefficient were studied. Besides, the temperature dependent thermoelectric properties are studied and figure of merit are found to be 0.62, 0.65 and 0.78, for K 2 CuAlCl 6 , Rb 2 CuAlCl 6 , and Cs 2 CuAlCl 6 respectively at 700 Κ. The results suggest that these materials are highly suitable candidates for solar cell and thermoelectric applications due to their favorable properties. • Stable lead-free perovskites A 2 CuAlCl 6 (A = Cs, Rb, K) confirmed via formation energy and phonon dispersion . • Direct band gaps of 1.70 eV, 1.76 eV, and 1.86 eV make them suitable for solar cell applications. • High optical absorption in the 3–14 eV range with near-zero reflectivity up to 10 eV enhances optoelectronic potential. • Mechanical stability and ductility verified through elastic constants and anisotropic mechanical behavior. • High thermoelectric performance with ZT values of 0.62, 0.65, and 0.78 at 700 K supports energy applications.

Hali tarjima qilinmagan

Mavzular

Perovskite Materials and Applications Heusler alloys: electronic and magnetic properties Advanced Thermoelectric Materials and Devices

Identifikatorlar

DOI: 10.1016/j.matchemphys.2025.130607

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