Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
2016
Deng, Zeyu | Wei, Fengxia | Sun, Shijing | Kieslich, Gregor | Cheetham, A. K. | Bristowe, Paul D.
Density functional theory screening of the hybrid double perovskites (MA)₂BᴵBiX₆ (Bᴵ = K, Cu, Ag, Tl; X = Cl, Br, I) shows that systems with band gaps similar to those of the MAPbX₃ lead compounds can be expected for Bᴵ = Cu, Ag, Tl. Motivated by these findings, (MA)₂TlBiBr₆, isoelectronic with MAPbBr₃, was synthesised and found to have a band gap of ∼2.0 eV.
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