Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications

Investigation of half metallic properties of Tl2Mo(Cl/Br)6 double perovskites for spintronic devices

“…Cubic symmetric properties rely on three elastic constants (C 11 , C 12 , and C 44 ), where Born stability conditions (C 11 − C 12 > 0, C 44 > 0, C 11 + 2C 12 > 0, and C 12 < B 0 < C 11 ) support mechanical stability, as listed in Table2 28. The B parameter, calculated as B 0 = (C 11 + 2C 12 )/3, elucidates mechanical behavior, indicating that Tl 2 MoBr 6 exhibits lower output compared to Tl 2 MoCl 6 , which is consistent with B calculated from optimization 29. Ductility differentiation between materials was determined by controlling Poisson's (n > 0.26) and Pugh's (B 0 /G > 1.75) ratio 30.…”

“…28 The B parameter, calculated as B 0 = ( C 11 + 2 C 12 )/3, elucidates mechanical behavior, indicating that Tl 2 MoBr 6 exhibits lower output compared to Tl 2 MoCl 6 , which is consistent with B calculated from optimization. 29 Ductility differentiation between materials was determined by controlling Poisson's ( ν > 0.26) and Pugh's ( B 0 / G > 1.75) ratio. 30 When the component number exceeds the cut-off value, it signifies greater deformability than rigidity.…”

Optoelectronic performance of perovskite Cs2KMI6 (M = Ga, In) based on high-throughput screening and first-principles calculations

“…We performed the structure optimization for Cs 2 KGaI 6 and Cs 2 KInI 6 with the DFT methods, and the different structural parameters are listed in Table 1. As shown in previous investigations, 41–43 we can analyze three independent elastic constants ( C 11 , C 12 , and C 44 ) to illustrate the mechanical stability of compounds. According to the Born–Huang stability criterion, 44 the structure is mechanically stable when the following conditions are satisfied: C 11 > 0, C 44 > 0, C 11 − C 12 > 0, and C 11 + 2 C 12 > 0.…”

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr 2 BTaO 6 (B = Sb, Bi) for solar cell applications

“…24 Aside from ordinary perovskites, double perovskites have gotten a lot of interest because of their outstanding potential for modern applications. 25,26 The typical formula for double perovskite is A 2 BB 0 O 6 , where the A site is inhabited by a rare-earth or alkaline-earth metal, and the B and B 0 sites are occupied by distinct cations (transition/nontransition metals). Because of its stunning features, such as electronic, TE, and superconductivity, oxide-based double perovskites have piqued attention in a variety of technologically relevant disciplines, applied, and fundamental areas of material research.…”