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arxiv 1603.01585 v1 pith:6M6YK44T submitted 2016-03-04 cond-mat.mtrl-sci

Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals

classification cond-mat.mtrl-sci
keywords halideperovskiteperovskitesdoublefamilymeasurementsmetalsnoble
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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Lead-based halide perovskites are emerging as the most promising class of materials for next generation optoelectronics. However, despite the enormous success of lead-halide perovskite solar cells, the issues of stability and toxicity are yet to be resolved. Here we report on the computational design and the experimental synthesis of a new family of Pb-free inorganic halide double-perovskites based on bismuth or antimony and noble metals. Using first-principles calculations we show that this hitherto unknown family of perovskites exhibits very promising optoelectronic properties, such as tunable band gaps in the visible range and low carrier effective masses. Furthermore, we successfully synthesize the double perovskite Cs2BiAgCl6, we perform structural refinement using single-crystal X-ray diffraction, and we characterize its optical properties via optical absorption and photoluminescence measurements. This new perovskite belongs to the Fm-3m space group, and consists of BiCl6 and AgCl6 octahedra alternating in a rock-salt face-centered cubic structure. From UV-Vis and PL measurements we obtain an indirect gap of 2.2 eV. The new compound is very stable under ambient conditions.

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