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arXiv · 1606.02916

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

Zeyu Deng·Fengxia Wei·Shijing Sun·Gregor Kieslich·Anthony K. Cheetham·Paul D. Bristowe
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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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Zeyu Deng, Fengxia Wei, Shijing Sun, Gregor Kieslich, Anthony K. Cheetham, Paul D. Bristowe. 2016-06-09. Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach. https://doi.org/10.1039/c6ta05817e

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