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

Author:

Deng Zeyu1234,Wei Fengxia1234,Sun Shijing1234,Kieslich Gregor1234,Cheetham Anthony K.1234,Bristowe Paul D.1234

Affiliation:

1. Department of Materials Science and Metallurgy

2. University of Cambridge

3. Cambridge CB3 0FS

4. UK

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

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