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Cs-based perovskites hold immense significance in the field of green technology due to their unique properties, offering promising avenues for efficient, low-cost devices. In this theoretical work, DFT has been employed to extensively scrutinize the physical properties of double fluoroperovskites Cs2TlAgF6. The modified Becke Johnson functional was...
Citations
... Rb 2 NaCoF 6 demonstrates significant absorption and reflection within the ultraviolet spectrum (Din et al. 2022b). The Rb-Based perovskites Rb 2 TlRhF 6 , RbInX 3 (X = I, Br, Cl) (Murtaza et al. 2024a), Rb 2 TlB′I 6 (B′ = As, Ga) (Jamil et al. 2024) are studied for diverse applications. K 2 AgAsX 6 (X = Cl, Br) halides show suitability for use in solar cell devices (Zanib et al. 2023). ...
... Cs 2 GeCl 6 , Cs 2 SiCl 6 , and Cs 2 SnCl 6 show potential for optoelectronic applications (Hayat and Khalil 2023). Other Cs-based perovskites are listed in literature with extraordinary characteristics (Murtaza et al. 2024a;Murtaza et al. 2024b;Murtaza et al. 2024b; Potassium-based perovskites are significant for their potential in enriching the stability. The potassium based double perovskites such as K 2 TlAsCl 6 and K 2 TlAsBr 6 (Munir, et al. 2023b), K 2 TiCl 6 and K 2 TiBr 6 (Ghrib et al. 2021), K 2 SnX 6 (X = I, Br, Cl) (Jong et al. 2020), K 3 InF 6 (Saroj et al. 2018), La 2-x K x NiCoO 6 (Zhang et al. 2021), K 3 GaF 6 (King et al. 2020), K 2 RbTlBr 6 & K 2 NaGaBr 6 (Murtaza et al. 2024c), K 2 CuBiX 6 (X = I, Br, Cl) (Murtaza et al. 2024c) and numerous others have been investigated. ...
Utilizing first-principles calculations, this study explores the physical characteristics of K2BGaI6 (B = Tl, Rb) double perovskites with the objective of gaining a deeper understanding of their viability for renewable applications. In evaluating the phase stability, we calculated the formation enthalpies, tolerance factor and optimization energies, demonstrating that both compounds exhibit stability and are conducive to experimental synthesis. The semiconducting nature of perovskites is manifested through an energy gap, with values of 1.11 eV at (L–X) for K2TlGaI6 and 1.2 eV at (L–L) for K2RbGaI6, which is also reflected from density of states. Both perovskites display ductile characteristics, but the hardness factor indicates greater strength for K2RbGaI6. The Kleinman parameter value for K2RbGaI6 and K2TlGaI6 indicates a prevalence of bond stretching. The Debye and melting temperatures of K2RbGaI6 surpass that of K2TlGaI6. The assessment of optical response involves examining various parameters that reveal absorption in both the visible and UV regions. The thermoelectric response is gauged by examining prominent values in electrical conductivity, Seebeck, and ZT parameters at high elevated temperatures. The collective findings favor the utilization of K2BGaI6 (B = Tl, Rb) perovskites in environmentally friendly technologies.
