Abstract
Double perovskite halides Cs2TlGaCl6 and Cs2TlGaBr6 are promising for photovoltaic applications due to their optoelectronic properties. The first-principles density functional theory (DFT) with the HSE06 hybrid functional was applied to systematically investigate their structural stability, electronic structure, optical absorption, and mechanical properties. The calculated tolerance and octahedral factors confirm stable crystal structures. The indirect band gaps of 2.50 eV (Cs2TlGaCl6) and 1.54 eV (Cs2TlGaBr6) are suitable for visible-light harvesting. Strong visible-light absorption and low reflectivity are observed. Elastic constant calculations based on the Voigt–Reuss–Hill approximation validate mechanical stability. The Spectroscopic Limited Maximum Efficiency (SLME) estimates promising photovoltaic efficiencies of 12.41% for Cs2TlGaCl6 and 29.73% for Cs2TlGaBr6 perovskite. These findings highlight the potential of Cs2TlGaCl6 and Cs2TlGaBr6 for low-cost, high-efficiency solar cells, warranting further experimental investigations.
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References
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The authors are grateful to the Researchers Supporting Project number (RSPD2024R669), King Saud University, Riyadh, Saudi Arabia, for the financial support.
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Conception and design of study: Owais Manzoor, Muhammad Awais Rehman, Zia ur Rehman, Ahmad A. Ifseisi, Acquisition of data: Zia ur Rehman, Abu Hamad, Muhammad Usman, Jawaria Fatima, Analysis and/or interpretation of data: Zia ur Rehman, Muhammad Awais Rehman, Ahsan Farid, Drafting the manuscript: Zia ur Rehman, Muhammad Awais Rehman, Ahmad A. Ifseisi, Revising the manuscript critically for important intellectual content: Zia ur Rehman, Abu Hamad, Muhammad Awais Rehman, Ahsan Farid, Jawaria Fatima, Approval of the version of the manuscript to be published: Zia ur Rehman, Muhammad Awais Rehman, Muhammad Usman
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Rehman, M.A., Manzoor, O., Rehman, Z.u. et al. Study of physical properties of Cs2TlGaX6 (X = Cl, Br) halide perovskites via HSE-06 hybrid technique for high efficiency solar cells. Opt Quant Electron 56, 1079 (2024). https://doi.org/10.1007/s11082-024-07038-7
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DOI: https://doi.org/10.1007/s11082-024-07038-7