Published in
Royal Society of Chemistry, Journal of Materials Chemistry A: materials for energy and sustainability, 31(4), p. 12025-12029
DOI: 10.1039/c6ta05817e
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Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
Journal article published in 2016 by
Zeyu Deng 
,
Fengxia Wei,
Shijing Sun,
Gregor Kieslich,
Anthony K. Cheetham,
Paul D. Bristowe
,
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) was performed and (MA)2TlBiBr6, isoelectronic with MAPbBr3, was synthesised and found to have a band gap of ∼2.0 eV.