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The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium)

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Wei, Fengxia 
Sun, Shijing 
Xie, Fei 
Kieslich, Gregor 


In a search for lead-free materials that could be used as alternatives to the hybrid perovskites, (MA)PbX3, in photovoltaic applications, we have discovered a hybrid double perovskite, (MA)2KBiCl6, which shows strong similarities to the lead analogues. Spectroscopic measurements and nanoindentation studies are combined with density functional calculations to reveal the properties of this interesting system.



cond-mat.mtrl-sci, cond-mat.mtrl-sci

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Materials Horizons

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Royal Society of Chemistry
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/I036079/1)
Natural Environment Research Council (NE/F017081/1)
F. Wei is a holder of an A*STAR international fellowship granted by the Agency for Science, Technology and Research, Singapore. G. Kieslich and A. K. Cheetham thank the Ras al Kaihmah Center for Advanced Materials for financial support. G. Kieslich further thanks the DFG for financial support (KI1870). S. Sun and Z. Deng would like to thank the Cambridge Overseas Trust and the China Scholarship Council. The calculations were performed at the Cambridge HPCS and the UK National Supercomputing Service, ARCHER. Access to the latter was obtained via the UKCP consortium and funded by EPSRC under Grant No. EP/K014560/1. All necessary computational data is included in the manuscript or ESI.† RUS facilities were established in Cambridge through grants to MAC from the Natural Environment Research Council (NE/B505738/1, NE/F017081/1) and the Engineering and Physical Sciences Research Council (EP/I036079/1).