skip to primary navigationskip to content
 

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

last modified Oct 04, 2016 07:08 AM

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

Deng, Zeyu; Wei, Fengxia; Sun, Shijing; et al.

21st of August 2016

Abstract

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.