Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

Deng, Zeyu; Wei, Fengxia; Sun, Shijing; Kieslich, Gregor; Cheetham, A. K.; Bristowe, Paul D.

Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

2016

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.

显示更多 [+]