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Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
Published 9 Jun 2016 in cond-mat.mtrl-sci | (1606.02916v1)
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 ~2.0eV.
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