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Issue 31, 2016
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Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

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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 ∼2.0 eV.

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

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Publication details

The article was received on 14 Jun 2016, accepted on 12 Jul 2016 and first published on 12 Jul 2016


Article type: Communication
DOI: 10.1039/C6TA05817E
Citation: J. Mater. Chem. A, 2016,4, 12025-12029
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    Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

    Z. Deng, F. Wei, S. Sun, G. Kieslich, A. K. Cheetham and P. D. Bristowe, J. Mater. Chem. A, 2016, 4, 12025
    DOI: 10.1039/C6TA05817E

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