Piezochromic effects and low-pressure superconductivity discovered in inorganic halide perovskite RbPbI3
JOURNAL OF MATERIALS CHEMISTRY C(2023)
摘要
The structural phase evolution and superconductivity of perovskite RbPbI3 under pressure have been investigated by employing first-principles calculations. The findings suggest that RbPbI3 undergoes three structural phase transitions from ppPv-Pnma to ppPv-Pnma(I) phases at 4.6 GPa, from ppPv-Pnma(I) to ppPv-Pnma(V) phases at 19 GPa, and from ppPv-Pnma(V) to Pm phases at 69.2 GPa, respectively. Two novel phases ppPv-Pnma(V) and Pm are predicted, differing from previously reported results. Meanwhile, an obvious piezochromic effect appears in the ppPv-Pnma(I) phase due to the change of the band gap under pressure tuning. Quite surprisingly, the electron-phonon coupling calculations reveal that the ppPv-Pnma(V) phase may be a potential low-pressure superconductor with a T-c of 8 K (7.3 K) at 20 GPa, which is slightly higher than those of other similar perovskites or alloys (similar to 3 K). Our studies further provide theoretical support for exploring high-T-c low-pressure superconductivity and piezochromic effects in halide perovskites.
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