Abstract:Lead‐free double perovskite materials A2BI6 (A = Cs, K, Rb; B = Pt and Sn) have been studied and analyzed invoking density functional theory (DFT). Computed values of the HOMO–LUMO gap for lead‐free double perovskites material A2BI6 are found in the range of 1.062–2.811 eV. The energy gaps of K2PtI6, K2SnI6, and Rb2SnI6 are in the optimal energy gap range (0.9 to 1.6 eV) required for a lead‐free double perovskite system. Conceptual DFT‐based descriptors, viz., molecular hardness, softness, electronegativity, e… Show more
“…Poon et al 27 performed DFT calculations for ionomers consisting of amidinium or imidazolinium groups. Solanki et al 28 studied A2BI6 double perovskite systems for solar cell applications by using CDFT approach.…”
“…Poon et al 27 performed DFT calculations for ionomers consisting of amidinium or imidazolinium groups. Solanki et al 28 studied A2BI6 double perovskite systems for solar cell applications by using CDFT approach.…”
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