Abstract
Lattice dynamics and structural instabilities are strongly implicated in dictating the electronic properties of perovskite halide semiconductors. We present a study of the vacancy-ordered double pe...
Highlights
Inorganic perovskite halide-based materials have presented a paradigm shift in the search for new high performance semiconductors
A hallmark of the perovskite family is cooperative octahedral tilting of the [BX6] framework, which typically arises from a size mismatch between the A-site cation and the cuboctahedral void formed by 12 neighboring X-site anions, as predicted by the Goldschmidt tolerance factor, t =/ 2.3−5 Octahedral tilting distortions are well-known to influence the optoelectronic properties of perovskite halides, as the electronic states of the B- and X-site ions dominate the conduction and valence band edges.[6]
The transition is evidenced by splitting of the (202) reflection in the synchrotron powder X-ray diffraction (SXRD) patterns shown in Figure 2c,d and is consistent with the series of symmetry-lowering phase transitions commonly observed in other members of the vacancy-ordered double perovskite family and with those predicted for ordered double perovskites.[18,62,63]
Summary
Inorganic perovskite halide-based materials have presented a paradigm shift in the search for new high performance semiconductors. The high amplitude lattice dynamics and low elastic moduli, yet excellent carrier dynamics and electronic behavior, suggest that elucidation of structure−dynamics−. Property relationships is required in order to fully understand these materials.[1,2] The perovskite family is typified by the general formula ABX3, and the structure is formed by a network of corner sharing [BX6] octahedra bridged by A-site cations in the cuboctahedral void. Changes in these bond angles affect the relative energies of the conduction and valence band edges, resulting in a widening of the band gap with correspondingly larger octahedral tilting distortions.[8−11]
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