Analysis of direct band gap A2ScInI6 (A=Rb, Cs) double perovskite halides using DFT approach for renewable energy devices

A computational insight of the lead‐free double perovskites Rb 2 AgSbCl 6 and Rb 2 AgSbBr 6 for optoelectronic and thermoelectric applications

“…We found that the optimized lattice parameters of Rb 2 AgSbX 6 (X = Cl, Br) are comparable with A 2 ScInI 6 (A = Rb, Cs). It is calculated that the value of lattice parameter a 0 increases from Rb 2 ScInI 6 to Cs 2 ScInI 6 due to maximum atomic radius of Rb (2.48 A) to CS (2.65A) 28 . The bulk modulus shows the material’s resistance to the external pressure is also estimated for Rb 2 AgSbX 6 (X = Cl, Br).…”

“…It is calculated that the value of lattice parameter a 0 increases from Rb 2 ScInI 6 to Cs 2 ScInI 6 due to maximum atomic radius of Rb (2.48 A) to CS (2.65A). 28 The bulk modulus shows the material's resistance to the external pressure is also estimated for Rb 2 AgSbX 6 (X = Cl, Br). A decreasing trend can be seen as the Cl atom changes to Br one as tabulated in Table 1, The decrease in bulk modulus values exhibits that the Rb 2 AgSbX 6 (X = Cl, Br) become more compressible due to increasing unit cell volume as the a 0 .…”

“…The double Perovskite Ca 2 Cr 1−x Ni x OsO 6 has already been investigated via density functional theory (DFT) and confirmed their ferromagnetic and optically active nature with an optical band gap of ~0.6 eV 27 . The fact that materials having a low band gap, such as PbTe and Bi 2 Te 3, 28 are deemed acceptable for thermoelectric generators is extremely significant. Influenced by the experimentally accessible and theoretical literature on the double Perovskite, 29 in the current study, we scientifically explore the physical properties of Rb 2 AgSbX 6 (X = Cl, Br).…”

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

“…5(c) to investigate their optical response, which is caused by the conduction of electrons in the compounds. 73 It can be found that Cs 2 AgAlI 6 shows the largest s(u) in the lower photon energy range of 0-9.0 eV among the studied compounds, while the s(u) of Cs 2 -AgAlCl 6 is the largest in the photon energy range of 10.20-16.90 eV. Absorption coefficient a(u) is an important parameter of optoelectronic materials.…”

A theoretical study of new polar and magnetic double perovskites for photovoltaic applications

“…They are negative values, indicating potential stable structures and favoring the formation of the studied compounds. [43][44][45]…”