Study of physical properties of Cs2TlGaX6 (X = Cl, Br) halide perovskites via HSE-06 hybrid technique for high efficiency solar cells

Double perovskite halides Cs 2 TlGaCl 6 and Cs 2 TlGaBr 6 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, el...

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Veröffentlicht in:Optical and quantum electronics 2024-05, Vol.56 (7), Article 1079
Hauptverfasser: Rehman, Muhammad Awais, Manzoor, Owais, Rehman, Zia ur, Ifseisi, Ahmad A., Fatima, Jawaria, Usman, Muhammad, Farid, Ahsan, Hamad, Abu
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Sprache:eng
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Zusammenfassung:Double perovskite halides Cs 2 TlGaCl 6 and Cs 2 TlGaBr 6 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 (Cs 2 TlGaCl 6 ) and 1.54 eV (Cs 2 TlGaBr 6 ) 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 Cs 2 TlGaCl 6 and 29.73% for Cs 2 TlGaBr 6 perovskite. These findings highlight the potential of Cs 2 TlGaCl 6 and Cs 2 TlGaBr 6 for low-cost, high-efficiency solar cells, warranting further experimental investigations.
ISSN:1572-817X
0306-8919
1572-817X
DOI:10.1007/s11082-024-07038-7